(2Z)-2-[3-(1-benzylindol-3-yl)-1-(4-chlorophenyl)pyrazol-5-yl]imino-1,3-thiazolidin-4-one

C27H20ClN5OS — CID 171352572

IUPAC(2Z)-2-[3-(1-benzylindol-3-yl)-1-(4-chlorophenyl)pyrazol-5-yl]imino-1,3-thiazolidin-4-one
SMILESO=C1CS/C(=N\c2cc(-c3cn(Cc4ccccc4)c4ccccc34)nn2-c2ccc(Cl)cc2)N1
InChIInChI=1S/C27H20ClN5OS/c28-19-10-12-20(13-11-19)33-25(29-27-30-26(34)17-35-27)14-23(31-33)22-16-32(15-18-6-2-1-3-7-18)24-9-5-4-8-21(22)24/h1-14,16H,15,17H2,(H,29,30,34)
InChIKeyOSBJOUOPJLPCND-UHFFFAOYSA-N
MW498.01 g/mol
LogP6.05
Rot. Bonds5

About (2Z)-2-[3-(1-benzylindol-3-yl)-1-(4-chlorophenyl)pyrazol-5-yl]imino-1,3-thiazolidin-4-one

(2Z)-2-[3-(1-benzylindol-3-yl)-1-(4-chlorophenyl)pyrazol-5-yl]imino-1,3-thiazolidin-4-one (PubChem CID 171352572) has the molecular formula C27H20ClN5OS and a molecular weight of 498.01 g/mol. Its IUPAC name is (2Z)-2-[3-(1-benzylindol-3-yl)-1-(4-chlorophenyl)pyrazol-5-yl]imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2Z)-2-[3-(1-benzylindol-3-yl)-1-(4-chlorophenyl)pyrazol-5-yl]imino-1,3-thiazolidin-4-one
PubChem CID171352572
Molecular FormulaC27H20ClN5OS
Molecular Weight498.01 g/mol
Exact Mass497.11
IUPAC Name(2Z)-2-[3-(1-benzylindol-3-yl)-1-(4-chlorophenyl)pyrazol-5-yl]imino-1,3-thiazolidin-4-one
SMILESO=C1CS/C(=N\c2cc(-c3cn(Cc4ccccc4)c4ccccc34)nn2-c2ccc(Cl)cc2)N1
InChIInChI=1S/C27H20ClN5OS/c28-19-10-12-20(13-11-19)33-25(29-27-30-26(34)17-35-27)14-23(31-33)22-16-32(15-18-6-2-1-3-7-18)24-9-5-4-8-21(22)24/h1-14,16H,15,17H2,(H,29,30,34)
InChIKeyOSBJOUOPJLPCND-UHFFFAOYSA-N
XLogP6.05
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.01
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-(3-chlorophenyl)-2-[[2-[2-(5-methylimidazol-1-yl)ethyl]-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]sulfanyl]acetamide
CID 3265247
N-(4-chlorophenyl)-4-[2-(1-methyl-1H-indol-3-yl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4(5H)-yl]butanamide
CID 16028955
5-[1-[(4-chlorophenyl)methyl]indol-3-yl]-N-phenyl-1,3,4-thiadiazol-2-amine
CID 70686569
N-(4-chlorophenyl)-5-(1-methylindol-3-yl)-1,3,4-thiadiazol-2-amine
CID 70696977
N-(5-Chloro-2-methylphenyl)-2-({[1-phenyl-5-(1H-pyrrol-1-YL)-1H-pyrazol-4-YL]methyl}sulfanyl)acetamide
CID 16011430
2-{[5-(4-chlorophenyl)-4-ethyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N'-[(E)-1H-indol-3-ylmethylidene]acetohydrazide
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2-{[4-(4-Chlorophenyl)-5-(4-pyridinyl)-4H-1,2,4-triazol-3-YL]sulfanyl}-N-(1H-indazol-6-YL)acetamide
CID 1285027
3-(4-chlorophenyl)-5-[[5-(1H-indol-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 2230054
N-(2-chlorobenzyl)-2-((4-(4-fluorophenyl)-5-(1H-indol-3-yl)-4H-1,2,4-triazol-3-yl)thio)acetamide
CID 4128403
3-[2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-1H-indole
CID 171342817
(2Z)-2-[1-(3-chlorophenyl)-3-(1H-indol-3-yl)pyrazol-5-yl]imino-1,3-thiazolidin-4-one
CID 171351700
N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2815951

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[3-(1-benzylindol-3-yl)-1-(4-chlorophenyl)pyrazol-5-yl]imino-1,3-thiazolidin-4-one?
The IUPAC name of (2Z)-2-[3-(1-benzylindol-3-yl)-1-(4-chlorophenyl)pyrazol-5-yl]imino-1,3-thiazolidin-4-one (CID 171352572) is (2Z)-2-[3-(1-benzylindol-3-yl)-1-(4-chlorophenyl)pyrazol-5-yl]imino-1,3-thiazolidin-4-one.
What is the SMILES notation for (2Z)-2-[3-(1-benzylindol-3-yl)-1-(4-chlorophenyl)pyrazol-5-yl]imino-1,3-thiazolidin-4-one?
The canonical SMILES for (2Z)-2-[3-(1-benzylindol-3-yl)-1-(4-chlorophenyl)pyrazol-5-yl]imino-1,3-thiazolidin-4-one is O=C1CS/C(=N\c2cc(-c3cn(Cc4ccccc4)c4ccccc34)nn2-c2ccc(Cl)cc2)N1.
What is the InChIKey of (2Z)-2-[3-(1-benzylindol-3-yl)-1-(4-chlorophenyl)pyrazol-5-yl]imino-1,3-thiazolidin-4-one?
The InChIKey is OSBJOUOPJLPCND-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClN5OS/c28-19-10-12-20(13-11-19)33-25(29-27-30-26(34)17-35-27)14-23(31-33)22-16-32(15-18-6-2-1-3-7-18)24-9-5-4-8-21(22)24/h1-14,16H,15,17H2,(H,29,30,34).
What are the key properties of (2Z)-2-[3-(1-benzylindol-3-yl)-1-(4-chlorophenyl)pyrazol-5-yl]imino-1,3-thiazolidin-4-one?
(2Z)-2-[3-(1-benzylindol-3-yl)-1-(4-chlorophenyl)pyrazol-5-yl]imino-1,3-thiazolidin-4-one has a molecular weight of 498.01 g/mol, XLogP of 6.05, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[3-(1-benzylindol-3-yl)-1-(4-chlorophenyl)pyrazol-5-yl]imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 171352572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).