Structural Complex
Chemical ID: A1CVU
IUPAC Name: N-[(5M)-5-(2-fluoro[1,1'-biphenyl]-4-yl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-4-hydroxy-2-methyl-1,1-dioxo-1,2-dihydro-1lambda~6~,2-benzothiazine-3-carboxamide
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(Nc1ncc(-c2ccc(-c3ccccc3)cc2)s1)C1=Cc2ccccc2S(=O)(=O)N1
InChI: InChI=1S/C24H17N3O3S2/c28-23(20-14-19-8-4-5-9-22(19)32(29,30)27-20)26-24-25-15-21(31-24)18-12-10-17(11-13-18)16-6-2-1-3-7-16/h1-15,27H,(H,25,26,28)
InChI Key: VLMNSVYGNOENLY-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C26 H17 F4 N3 O4 S2
Molecular weight: 575.554
Hydrogen Bond Acceptor: 6
Hydrogen Bond Donor: 2
Rotatable Bonds: 6
Heavy Atoms: 39
Systematic name
Program Version Descriptor
ACDLabs 14.52 N-[(5M)-5-(2-fluoro[1,1'-biphenyl]-4-yl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-4-hydroxy-2-methyl-1,1-dioxo-1,2-dihydro-1lambda~6~,2-benzothiazine-3-carboxamide
OpenEye OEToolkits 3.1.0.0 ~{N}-[5-(3-fluoranyl-4-phenyl-phenyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]-2-methyl-4-oxidanyl-1,1-bis(oxidanylidene)-1$l^{6},2-benzothiazine-3-carboxamide
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 O=C(Nc1nc(c(s1)c1ccc(c2ccccc2)c(F)c1)C(F)(F)F)C1=C(O)c2ccccc2S(=O)(=O)N1C
InChI InChI 1.06 InChI=1S/C26H17F4N3O4S2/c1-33-20(21(34)17-9-5-6-10-19(17)39(33,36)37)24(35)32-25-31-23(26(28,29)30)22(38-25)15-11-12-16(18(27)13-15)14-7-3-2-4-8-14/h2-13,34H,1H3,(H,31,32,35)
InChIKey InChI 1.06 RGWLNBYNUAGKQX-UHFFFAOYSA-N
SMILES_CANONICAL CACTVS 3.385 CN1C(=C(O)c2ccccc2[S]1(=O)=O)C(=O)Nc3sc(c4ccc(c(F)c4)c5ccccc5)c(n3)C(F)(F)F
SMILES CACTVS 3.385 CN1C(=C(O)c2ccccc2[S]1(=O)=O)C(=O)Nc3sc(c4ccc(c(F)c4)c5ccccc5)c(n3)C(F)(F)F
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 CN1C(=C(c2ccccc2S1(=O)=O)O)C(=O)Nc3nc(c(s3)c4ccc(c(c4)F)c5ccccc5)C(F)(F)F
SMILES OpenEye OEToolkits 3.1.0.0 CN1C(=C(c2ccccc2S1(=O)=O)O)C(=O)Nc3nc(c(s3)c4ccc(c(c4)F)c5ccccc5)C(F)(F)F
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