Structural Complex
Chemical ID: A1CLB
IUPAC Name: (3E)-3-(1,3-benzothiazol-2-yl)-4-[3-(4-chlorophenyl)-1-methyl-1H-pyrazol-4-yl]but-3-enoic acid
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: C(=C/c1c[nH]nc1-c1ccccc1)\c1nc2ccccc2s1
InChI: InChI=1S/C18H13N3S/c1-2-6-13(7-3-1)18-14(12-19-21-18)10-11-17-20-15-8-4-5-9-16(15)22-17/h1-12H,(H,19,21)/b11-10+
InChI Key: APSYUWJKNVFJOD-ZHACJKMWSA-N
Physiochemical Descriptor:
Formula: C21 H16 Cl N3 O2 S
Molecular weight: 409.889
Hydrogen Bond Acceptor: 6
Hydrogen Bond Donor: 1
Rotatable Bonds: 6
Heavy Atoms: 28
Systematic name
Program Version Descriptor
ACDLabs 14.52 (3E)-3-(1,3-benzothiazol-2-yl)-4-[3-(4-chlorophenyl)-1-methyl-1H-pyrazol-4-yl]but-3-enoic acid
OpenEye OEToolkits 3.1.0.0 (~{E})-3-(1,3-benzothiazol-2-yl)-4-[3-(4-chlorophenyl)-1-methyl-pyrazol-4-yl]but-3-enoic acid
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 Clc1ccc(cc1)c1nn(C)cc1\C=C(/CC(=O)O)c1nc2ccccc2s1
InChI InChI 1.06 InChI=1S/C21H16ClN3O2S/c1-25-12-15(20(24-25)13-6-8-16(22)9-7-13)10-14(11-19(26)27)21-23-17-4-2-3-5-18(17)28-21/h2-10,12H,11H2,1H3,(H,26,27)/b14-10+
InChIKey InChI 1.06 PUZGSUYWMUYCFC-GXDHUFHOSA-N
SMILES_CANONICAL CACTVS 3.385 Cn1cc(\C=C(CC(O)=O)\c2sc3ccccc3n2)c(n1)c4ccc(Cl)cc4
SMILES CACTVS 3.385 Cn1cc(C=C(CC(O)=O)c2sc3ccccc3n2)c(n1)c4ccc(Cl)cc4
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 Cn1cc(c(n1)c2ccc(cc2)Cl)/C=C(\CC(=O)O)/c3nc4ccccc4s3
SMILES OpenEye OEToolkits 3.1.0.0 Cn1cc(c(n1)c2ccc(cc2)Cl)C=C(CC(=O)O)c3nc4ccccc4s3
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