(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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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).