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

C22H18ClN5OS — CID 171348851

IUPAC(2Z)-2-[1-(4-chlorophenyl)-3-(1-ethylindol-3-yl)pyrazol-5-yl]imino-1,3-thiazolidin-4-one
SMILESCCn1cc(-c2cc(/N=C3/NC(=O)CS3)n(-c3ccc(Cl)cc3)n2)c2ccccc21
InChIInChI=1S/C22H18ClN5OS/c1-2-27-12-17(16-5-3-4-6-19(16)27)18-11-20(24-22-25-21(29)13-30-22)28(26-18)15-9-7-14(23)8-10-15/h3-12H,2,13H2,1H3,(H,24,25,29)
InChIKeyRLPRKUARQPXCBN-UHFFFAOYSA-N
MW435.94 g/mol
LogP5.02
Rot. Bonds4

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

(2Z)-2-[1-(4-chlorophenyl)-3-(1-ethylindol-3-yl)pyrazol-5-yl]imino-1,3-thiazolidin-4-one (PubChem CID 171348851) has the molecular formula C22H18ClN5OS and a molecular weight of 435.94 g/mol. Its IUPAC name is (2Z)-2-[1-(4-chlorophenyl)-3-(1-ethylindol-3-yl)pyrazol-5-yl]imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2Z)-2-[1-(4-chlorophenyl)-3-(1-ethylindol-3-yl)pyrazol-5-yl]imino-1,3-thiazolidin-4-one
PubChem CID171348851
Molecular FormulaC22H18ClN5OS
Molecular Weight435.94 g/mol
Exact Mass435.09
IUPAC Name(2Z)-2-[1-(4-chlorophenyl)-3-(1-ethylindol-3-yl)pyrazol-5-yl]imino-1,3-thiazolidin-4-one
SMILESCCn1cc(-c2cc(/N=C3/NC(=O)CS3)n(-c3ccc(Cl)cc3)n2)c2ccccc21
InChIInChI=1S/C22H18ClN5OS/c1-2-27-12-17(16-5-3-4-6-19(16)27)18-11-20(24-22-25-21(29)13-30-22)28(26-18)15-9-7-14(23)8-10-15/h3-12H,2,13H2,1H3,(H,24,25,29)
InChIKeyRLPRKUARQPXCBN-UHFFFAOYSA-N
XLogP5.02
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.94
LogP ≤ 55.02
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

3-(5-{[2-(2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]thio}-4-ethyl-4H-1,2,4-triazol-3-yl)-1H-indole
CID 1254192
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
N-(4-chlorophenyl)-5-(1-methylindol-3-yl)-1,3,4-thiadiazol-2-amine
CID 70696977
N-[(4-Chlorophenyl)methyl]-2-({[1-phenyl-5-(1H-pyrrol-1-YL)-1H-pyrazol-4-YL]methyl}sulfanyl)acetamide
CID 3563933
N-[(3-Chlorophenyl)methyl]-2-({[1-phenyl-5-(1H-pyrrol-1-YL)-1H-pyrazol-4-YL]methyl}sulfanyl)acetamide
CID 4259939
N-(5-Chloro-2-methylphenyl)-2-({[1-phenyl-5-(1H-pyrrol-1-YL)-1H-pyrazol-4-YL]methyl}sulfanyl)acetamide
CID 16011430
N-[(2-Chlorophenyl)methyl]-4-[2-(1-methyl-1H-indol-3-YL)-5-oxo-4H,5H,6H,7H-pyrazolo[1,5-A]pyrimidin-4-YL]butanamide
CID 16028690
N-[(4-Chlorophenyl)methyl]-4-[2-(1-methyl-1H-indol-3-YL)-5-oxo-4H,5H,6H,7H-pyrazolo[1,5-A]pyrimidin-4-YL]butanamide
CID 16028692
N-(2-Chlorophenyl)-4-[2-(1-methyl-1H-indol-3-YL)-5-oxo-4H,5H,6H,7H-pyrazolo[1,5-A]pyrimidin-4-YL]butanamide
CID 16028953
2-{[5-(4-chlorophenyl)-4-ethyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N'-[(E)-1H-indol-3-ylmethylidene]acetohydrazide
CID 135498010
2-[[4-cyclopropyl-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3,5-dichloro-6-methyl-2-pyridinyl)acetamide
CID 135558533

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[1-(4-chlorophenyl)-3-(1-ethylindol-3-yl)pyrazol-5-yl]imino-1,3-thiazolidin-4-one?
The IUPAC name of (2Z)-2-[1-(4-chlorophenyl)-3-(1-ethylindol-3-yl)pyrazol-5-yl]imino-1,3-thiazolidin-4-one (CID 171348851) is (2Z)-2-[1-(4-chlorophenyl)-3-(1-ethylindol-3-yl)pyrazol-5-yl]imino-1,3-thiazolidin-4-one.
What is the SMILES notation for (2Z)-2-[1-(4-chlorophenyl)-3-(1-ethylindol-3-yl)pyrazol-5-yl]imino-1,3-thiazolidin-4-one?
The canonical SMILES for (2Z)-2-[1-(4-chlorophenyl)-3-(1-ethylindol-3-yl)pyrazol-5-yl]imino-1,3-thiazolidin-4-one is CCn1cc(-c2cc(/N=C3/NC(=O)CS3)n(-c3ccc(Cl)cc3)n2)c2ccccc21.
What is the InChIKey of (2Z)-2-[1-(4-chlorophenyl)-3-(1-ethylindol-3-yl)pyrazol-5-yl]imino-1,3-thiazolidin-4-one?
The InChIKey is RLPRKUARQPXCBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN5OS/c1-2-27-12-17(16-5-3-4-6-19(16)27)18-11-20(24-22-25-21(29)13-30-22)28(26-18)15-9-7-14(23)8-10-15/h3-12H,2,13H2,1H3,(H,24,25,29).
What are the key properties of (2Z)-2-[1-(4-chlorophenyl)-3-(1-ethylindol-3-yl)pyrazol-5-yl]imino-1,3-thiazolidin-4-one?
(2Z)-2-[1-(4-chlorophenyl)-3-(1-ethylindol-3-yl)pyrazol-5-yl]imino-1,3-thiazolidin-4-one has a molecular weight of 435.94 g/mol, XLogP of 5.02, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[1-(4-chlorophenyl)-3-(1-ethylindol-3-yl)pyrazol-5-yl]imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 171348851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).