Structural Complex
Chemical ID: A1DAD
IUPAC Name: 3-chloro-5-{[(1S)-1-methoxy-1-methyl-3-oxo-1,3-dihydro-2-benzofuran-4-yl]oxy}-4H-1,2,6-thiadiazin-4-one
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C1OCc2cccc(Oc3nsncc3=O)c21
InChI: InChI=1S/C11H6N2O4S/c14-7-4-12-18-13-10(7)17-8-3-1-2-6-5-16-11(15)9(6)8/h1-4H,5H2
InChI Key: CEQDARMXSFSLMX-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C13 H9 Cl N2 O5 S
Molecular weight: 340.739
Hydrogen Bond Acceptor: 8
Hydrogen Bond Donor: 0
Rotatable Bonds: 5
Heavy Atoms: 22
Systematic name
Program Version Descriptor
ACDLabs 14.52 3-chloro-5-{[(1S)-1-methoxy-1-methyl-3-oxo-1,3-dihydro-2-benzofuran-4-yl]oxy}-4H-1,2,6-thiadiazin-4-one
OpenEye OEToolkits 3.1.0.0 3-chloranyl-5-[[(1~{S})-1-methoxy-1-methyl-3-oxidanylidene-2-benzofuran-4-yl]oxy]-1,2,6-thiadiazin-4-one
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 O=C1C(Oc2cccc3c2C(=O)OC3(C)OC)=NSN=C1Cl
InChI InChI 1.06 InChI=1S/C13H9ClN2O5S/c1-13(19-2)6-4-3-5-7(8(6)12(18)21-13)20-11-9(17)10(14)15-22-16-11/h3-5H,1-2H3/t13-/m0/s1
InChIKey InChI 1.06 RQJUWVIMZLHWNC-ZDUSSCGKSA-N
SMILES_CANONICAL CACTVS 3.385 CO[C@@]1(C)OC(=O)c2c(OC3=NSN=C(Cl)C3=O)cccc12
SMILES CACTVS 3.385 CO[C]1(C)OC(=O)c2c(OC3=NSN=C(Cl)C3=O)cccc12
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 C[C@]1(c2cccc(c2C(=O)O1)OC3=NSN=C(C3=O)Cl)OC
SMILES OpenEye OEToolkits 3.1.0.0 CC1(c2cccc(c2C(=O)O1)OC3=NSN=C(C3=O)Cl)OC
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