(2E,5Z)-5-[(3-chlorophenyl)methylidene]-3-cyclohexyl-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazolidin-4-one

C22H22ClN3OS — CID 18843111

IUPAC(2E,5Z)-5-[(3-chlorophenyl)methylidene]-3-cyclohexyl-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazolidin-4-one
SMILESCc1cccc(/N=C2/S/C(=C\c3cccc(Cl)c3)C(=O)N2C2CCCCC2)n1
InChIInChI=1S/C22H22ClN3OS/c1-15-7-5-12-20(24-15)25-22-26(18-10-3-2-4-11-18)21(27)19(28-22)14-16-8-6-9-17(23)13-16/h5-9,12-14,18H,2-4,10-11H2,1H3/b19-14-,25-22+
InChIKeyRIRMOFRHUODPLK-ORONYANGSA-N
MW411.96 g/mol
LogP5.98
Rot. Bonds3

About (2E,5Z)-5-[(3-chlorophenyl)methylidene]-3-cyclohexyl-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazolidin-4-one

(2E,5Z)-5-[(3-chlorophenyl)methylidene]-3-cyclohexyl-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazolidin-4-one (PubChem CID 18843111) has the molecular formula C22H22ClN3OS and a molecular weight of 411.96 g/mol. Its IUPAC name is (2E,5Z)-5-[(3-chlorophenyl)methylidene]-3-cyclohexyl-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2E,5Z)-5-[(3-chlorophenyl)methylidene]-3-cyclohexyl-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazolidin-4-one
PubChem CID18843111
Molecular FormulaC22H22ClN3OS
Molecular Weight411.96 g/mol
Exact Mass411.12
IUPAC Name(2E,5Z)-5-[(3-chlorophenyl)methylidene]-3-cyclohexyl-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazolidin-4-one
SMILESCc1cccc(/N=C2/S/C(=C\c3cccc(Cl)c3)C(=O)N2C2CCCCC2)n1
InChIInChI=1S/C22H22ClN3OS/c1-15-7-5-12-20(24-15)25-22-26(18-10-3-2-4-11-18)21(27)19(28-22)14-16-8-6-9-17(23)13-16/h5-9,12-14,18H,2-4,10-11H2,1H3/b19-14-,25-22+
InChIKeyRIRMOFRHUODPLK-ORONYANGSA-N
XLogP5.98
TPSA45.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.96
LogP ≤ 55.98
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

methyl 4-[(Z)-[(2E)-3-cyclohexyl-2-[(6-methyl-2-pyridinyl)imino]-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 18843106
(2E,5Z)-3-cyclohexyl-5-[(2-methoxyphenyl)methylidene]-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazolidin-4-one
CID 18843061
(2E,5Z)-3-cyclohexyl-5-[(2,5-dimethoxyphenyl)methylidene]-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazolidin-4-one
CID 18843066
(2E,5Z)-3-cyclohexyl-2-[(6-methyl-2-pyridinyl)imino]-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 18843117
(2E,5Z)-5-[(3-bromophenyl)methylidene]-3-cyclohexyl-2-[(4-methyl-1,3-thiazol-2-yl)imino]-1,3-thiazolidin-4-one
CID 18845155
(2E,5Z)-5-benzylidene-3-cyclohexyl-2-[(4-methyl-1,3-thiazol-2-yl)imino]-1,3-thiazolidin-4-one
CID 18845093
(2E,5Z)-3-cyclohexyl-5-[(3-methylphenyl)methylidene]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-1,3-thiazolidin-4-one
CID 18846118
(2E,5Z)-3-cyclohexyl-2-pyridin-2-ylimino-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-4-one
CID 18842525
(2E,5Z)-3-cyclohexyl-5-[(2-methylphenyl)methylidene]-2-pyridin-2-ylimino-1,3-thiazolidin-4-one
CID 18842436
(2E,5Z)-5-[(3-bromophenyl)methylidene]-3-methyl-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazolidin-4-one
CID 18842703
(2E,5Z)-3-cyclohexyl-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-pyridin-2-ylimino-1,3-thiazolidin-4-one
CID 18842501
(2E,5Z)-3-cyclohexyl-5-[(4-methylphenyl)methylidene]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)imino]-1,3-thiazolidin-4-one
CID 18846119

Frequently Asked Questions

What is the IUPAC name of (2E,5Z)-5-[(3-chlorophenyl)methylidene]-3-cyclohexyl-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazolidin-4-one?
The IUPAC name of (2E,5Z)-5-[(3-chlorophenyl)methylidene]-3-cyclohexyl-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazolidin-4-one (CID 18843111) is (2E,5Z)-5-[(3-chlorophenyl)methylidene]-3-cyclohexyl-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazolidin-4-one.
What is the SMILES notation for (2E,5Z)-5-[(3-chlorophenyl)methylidene]-3-cyclohexyl-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazolidin-4-one?
The canonical SMILES for (2E,5Z)-5-[(3-chlorophenyl)methylidene]-3-cyclohexyl-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazolidin-4-one is Cc1cccc(/N=C2/S/C(=C\c3cccc(Cl)c3)C(=O)N2C2CCCCC2)n1.
What is the InChIKey of (2E,5Z)-5-[(3-chlorophenyl)methylidene]-3-cyclohexyl-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazolidin-4-one?
The InChIKey is RIRMOFRHUODPLK-ORONYANGSA-N. The full InChI is InChI=1S/C22H22ClN3OS/c1-15-7-5-12-20(24-15)25-22-26(18-10-3-2-4-11-18)21(27)19(28-22)14-16-8-6-9-17(23)13-16/h5-9,12-14,18H,2-4,10-11H2,1H3/b19-14-,25-22+.
What are the key properties of (2E,5Z)-5-[(3-chlorophenyl)methylidene]-3-cyclohexyl-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazolidin-4-one?
(2E,5Z)-5-[(3-chlorophenyl)methylidene]-3-cyclohexyl-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazolidin-4-one has a molecular weight of 411.96 g/mol, XLogP of 5.98, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5Z)-5-[(3-chlorophenyl)methylidene]-3-cyclohexyl-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazolidin-4-one is sourced from PubChem (CID 18843111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).