2-[[3-[(3-cyclopentyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]-2-methylindol-1-yl]methyl]benzonitrile

C32H28N4OS — CID 4110769

IUPAC2-[[3-[(3-cyclopentyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]-2-methylindol-1-yl]methyl]benzonitrile
SMILESCc1c(C=C2S/C(=N\c3ccccc3)N(C3CCCC3)C2=O)c2ccccc2n1Cc1ccccc1C#N
InChIInChI=1S/C32H28N4OS/c1-22-28(27-17-9-10-18-29(27)35(22)21-24-12-6-5-11-23(24)20-33)19-30-31(37)36(26-15-7-8-16-26)32(38-30)34-25-13-3-2-4-14-25/h2-6,9-14,17-19,26H,7-8,15-16,21H2,1H3/b30-19?,34-32-
InChIKeyMNXIPVHWKILTOE-VUNFSRAQSA-N
MW516.67 g/mol
LogP7.42
Rot. Bonds5

About 2-[[3-[(3-cyclopentyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]-2-methylindol-1-yl]methyl]benzonitrile

2-[[3-[(3-cyclopentyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]-2-methylindol-1-yl]methyl]benzonitrile (PubChem CID 4110769) has the molecular formula C32H28N4OS and a molecular weight of 516.67 g/mol. Its IUPAC name is 2-[[3-[(3-cyclopentyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]-2-methylindol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[3-[(3-cyclopentyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]-2-methylindol-1-yl]methyl]benzonitrile
PubChem CID4110769
Molecular FormulaC32H28N4OS
Molecular Weight516.67 g/mol
Exact Mass516.20
IUPAC Name2-[[3-[(3-cyclopentyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]-2-methylindol-1-yl]methyl]benzonitrile
SMILESCc1c(C=C2S/C(=N\c3ccccc3)N(C3CCCC3)C2=O)c2ccccc2n1Cc1ccccc1C#N
InChIInChI=1S/C32H28N4OS/c1-22-28(27-17-9-10-18-29(27)35(22)21-24-12-6-5-11-23(24)20-33)19-30-31(37)36(26-15-7-8-16-26)32(38-30)34-25-13-3-2-4-14-25/h2-6,9-14,17-19,26H,7-8,15-16,21H2,1H3/b30-19?,34-32-
InChIKeyMNXIPVHWKILTOE-VUNFSRAQSA-N
XLogP7.42
TPSA61.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.67
LogP ≤ 57.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[[2-methyl-3-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]methyl]benzonitrile
CID 126355826
2-[[3-[(2,4-dioxo-3-propan-2-yl-1,3-thiazolidin-5-ylidene)methyl]-2-methylindol-1-yl]methyl]benzonitrile
CID 3277564
2-[[4-[(E)-(3-cyclohexyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenoxy]methyl]benzonitrile
CID 98077820
2-[[3-[[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methylindol-1-yl]methyl]benzonitrile
CID 135521035
2-[[3-[(E)-[2,4-dioxo-3-(3-phenylpropyl)-1,3-thiazolidin-5-ylidene]methyl]-2-methylindol-1-yl]methyl]benzonitrile
CID 126145275
2-[[2-methyl-3-[(Z)-[3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]methyl]benzonitrile
CID 126282645
2-[[3-[(E)-[3-(4-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methylindol-1-yl]methyl]benzonitrile
CID 126195362
N-[(5Z)-5-[[1-[(2-cyanophenyl)methyl]-2-methylindol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]adamantane-1-carboxamide
CID 126340207
(5E)-5-[(1-benzyl-2-methylindol-3-yl)methylidene]-3-methyl-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 21232920
2-[[2-methyl-3-[(E)-(1-methyl-2,5-dioxoimidazolidin-4-ylidene)methyl]indol-1-yl]methyl]benzonitrile
CID 126203050
(5E)-3-cyclohexyl-2-(4-ethylphenyl)imino-5-[(1-propan-2-ylindol-3-yl)methylidene]-1,3-thiazolidin-4-one
CID 126160086
(5Z)-3-cyclohexyl-5-[[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 126212457

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(3-cyclopentyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]-2-methylindol-1-yl]methyl]benzonitrile?
The IUPAC name of 2-[[3-[(3-cyclopentyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]-2-methylindol-1-yl]methyl]benzonitrile (CID 4110769) is 2-[[3-[(3-cyclopentyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]-2-methylindol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 2-[[3-[(3-cyclopentyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]-2-methylindol-1-yl]methyl]benzonitrile?
The canonical SMILES for 2-[[3-[(3-cyclopentyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]-2-methylindol-1-yl]methyl]benzonitrile is Cc1c(C=C2S/C(=N\c3ccccc3)N(C3CCCC3)C2=O)c2ccccc2n1Cc1ccccc1C#N.
What is the InChIKey of 2-[[3-[(3-cyclopentyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]-2-methylindol-1-yl]methyl]benzonitrile?
The InChIKey is MNXIPVHWKILTOE-VUNFSRAQSA-N. The full InChI is InChI=1S/C32H28N4OS/c1-22-28(27-17-9-10-18-29(27)35(22)21-24-12-6-5-11-23(24)20-33)19-30-31(37)36(26-15-7-8-16-26)32(38-30)34-25-13-3-2-4-14-25/h2-6,9-14,17-19,26H,7-8,15-16,21H2,1H3/b30-19?,34-32-.
What are the key properties of 2-[[3-[(3-cyclopentyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]-2-methylindol-1-yl]methyl]benzonitrile?
2-[[3-[(3-cyclopentyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]-2-methylindol-1-yl]methyl]benzonitrile has a molecular weight of 516.67 g/mol, XLogP of 7.42, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(3-cyclopentyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]-2-methylindol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 4110769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).