(5E)-3-cyclohexyl-2-(4-ethylphenyl)imino-5-[(1-propan-2-ylindol-3-yl)methylidene]-1,3-thiazolidin-4-one

C29H33N3OS — CID 126160086

IUPAC(5E)-3-cyclohexyl-2-(4-ethylphenyl)imino-5-[(1-propan-2-ylindol-3-yl)methylidene]-1,3-thiazolidin-4-one
SMILESCCc1ccc(/N=C2\S/C(=C/c3cn(C(C)C)c4ccccc34)C(=O)N2C2CCCCC2)cc1
InChIInChI=1S/C29H33N3OS/c1-4-21-14-16-23(17-15-21)30-29-32(24-10-6-5-7-11-24)28(33)27(34-29)18-22-19-31(20(2)3)26-13-9-8-12-25(22)26/h8-9,12-20,24H,4-7,10-11H2,1-3H3/b27-18+,30-29-
InChIKeyNBKYUMDDGUFHPJ-DRSSFZSDSA-N
MW471.67 g/mol
LogP7.72
Rot. Bonds5

About (5E)-3-cyclohexyl-2-(4-ethylphenyl)imino-5-[(1-propan-2-ylindol-3-yl)methylidene]-1,3-thiazolidin-4-one

(5E)-3-cyclohexyl-2-(4-ethylphenyl)imino-5-[(1-propan-2-ylindol-3-yl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 126160086) has the molecular formula C29H33N3OS and a molecular weight of 471.67 g/mol. Its IUPAC name is (5E)-3-cyclohexyl-2-(4-ethylphenyl)imino-5-[(1-propan-2-ylindol-3-yl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-cyclohexyl-2-(4-ethylphenyl)imino-5-[(1-propan-2-ylindol-3-yl)methylidene]-1,3-thiazolidin-4-one
PubChem CID126160086
Molecular FormulaC29H33N3OS
Molecular Weight471.67 g/mol
Exact Mass471.23
IUPAC Name(5E)-3-cyclohexyl-2-(4-ethylphenyl)imino-5-[(1-propan-2-ylindol-3-yl)methylidene]-1,3-thiazolidin-4-one
SMILESCCc1ccc(/N=C2\S/C(=C/c3cn(C(C)C)c4ccccc34)C(=O)N2C2CCCCC2)cc1
InChIInChI=1S/C29H33N3OS/c1-4-21-14-16-23(17-15-21)30-29-32(24-10-6-5-7-11-24)28(33)27(34-29)18-22-19-31(20(2)3)26-13-9-8-12-25(22)26/h8-9,12-20,24H,4-7,10-11H2,1-3H3/b27-18+,30-29-
InChIKeyNBKYUMDDGUFHPJ-DRSSFZSDSA-N
XLogP7.72
TPSA37.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.67
LogP ≤ 57.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(5E)-2-(4-methylphenyl)imino-3-(2-phenylethyl)-5-[(1-propan-2-ylindol-3-yl)methylidene]-1,3-thiazolidin-4-one
CID 126165433
(5Z)-3-cyclohexyl-5-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 98105743
5-[(1-benzylindol-3-yl)methylidene]-3-cyclohexyl-2-cyclohexylimino-1,3-thiazolidin-4-one
CID 5025668
3-(2-methoxyethyl)-2-(4-methoxyphenyl)imino-5-[(1-propan-2-ylindol-3-yl)methylidene]-1,3-thiazolidin-4-one
CID 5194412
2-[3-[(3-cyclohexyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetonitrile
CID 5186244
5-[(1-benzyl-5-bromoindol-3-yl)methylidene]-3-cyclohexyl-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one
CID 4195050
5-[(2-chlorophenyl)methylidene]-3-cyclopentyl-2-phenylimino-1,3-thiazolidin-4-one
CID 3742421
3-cyclohexyl-2-cyclohexylimino-5-[(4-ethylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 4017105
2-[3-[(3-cyclohexyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetic acid
CID 3892539
(5E)-3-cyclohexyl-2-(4-ethylphenyl)imino-5-[[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
CID 126156441
ethyl 2-[3-[(3-cyclohexyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]acetate
CID 3917280
(5E)-5-[[1-[(2S)-butan-2-yl]indol-3-yl]methylidene]-3-ethyl-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 126245095

Frequently Asked Questions

What is the IUPAC name of (5E)-3-cyclohexyl-2-(4-ethylphenyl)imino-5-[(1-propan-2-ylindol-3-yl)methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-3-cyclohexyl-2-(4-ethylphenyl)imino-5-[(1-propan-2-ylindol-3-yl)methylidene]-1,3-thiazolidin-4-one (CID 126160086) is (5E)-3-cyclohexyl-2-(4-ethylphenyl)imino-5-[(1-propan-2-ylindol-3-yl)methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-3-cyclohexyl-2-(4-ethylphenyl)imino-5-[(1-propan-2-ylindol-3-yl)methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-3-cyclohexyl-2-(4-ethylphenyl)imino-5-[(1-propan-2-ylindol-3-yl)methylidene]-1,3-thiazolidin-4-one is CCc1ccc(/N=C2\S/C(=C/c3cn(C(C)C)c4ccccc34)C(=O)N2C2CCCCC2)cc1.
What is the InChIKey of (5E)-3-cyclohexyl-2-(4-ethylphenyl)imino-5-[(1-propan-2-ylindol-3-yl)methylidene]-1,3-thiazolidin-4-one?
The InChIKey is NBKYUMDDGUFHPJ-DRSSFZSDSA-N. The full InChI is InChI=1S/C29H33N3OS/c1-4-21-14-16-23(17-15-21)30-29-32(24-10-6-5-7-11-24)28(33)27(34-29)18-22-19-31(20(2)3)26-13-9-8-12-25(22)26/h8-9,12-20,24H,4-7,10-11H2,1-3H3/b27-18+,30-29-.
What are the key properties of (5E)-3-cyclohexyl-2-(4-ethylphenyl)imino-5-[(1-propan-2-ylindol-3-yl)methylidene]-1,3-thiazolidin-4-one?
(5E)-3-cyclohexyl-2-(4-ethylphenyl)imino-5-[(1-propan-2-ylindol-3-yl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 471.67 g/mol, XLogP of 7.72, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-cyclohexyl-2-(4-ethylphenyl)imino-5-[(1-propan-2-ylindol-3-yl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 126160086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).