(5Z)-3-(cyclohexylmethyl)-2-(4-ethylphenyl)imino-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-4-one

C24H27N3OS — CID 134153888

IUPAC(5Z)-3-(cyclohexylmethyl)-2-(4-ethylphenyl)imino-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-4-one
SMILESCCc1ccc(/N=C2\S/C(=C\c3ccncc3)C(=O)N2CC2CCCCC2)cc1
InChIInChI=1S/C24H27N3OS/c1-2-18-8-10-21(11-9-18)26-24-27(17-20-6-4-3-5-7-20)23(28)22(29-24)16-19-12-14-25-15-13-19/h8-16,20H,2-7,17H2,1H3/b22-16-,26-24-
InChIKeyWYWDUGJIRMWJAZ-BIFPGVLTSA-N
MW405.57 g/mol
LogP5.83
Rot. Bonds5

About (5Z)-3-(cyclohexylmethyl)-2-(4-ethylphenyl)imino-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-4-one

(5Z)-3-(cyclohexylmethyl)-2-(4-ethylphenyl)imino-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-4-one (PubChem CID 134153888) has the molecular formula C24H27N3OS and a molecular weight of 405.57 g/mol. Its IUPAC name is (5Z)-3-(cyclohexylmethyl)-2-(4-ethylphenyl)imino-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-(cyclohexylmethyl)-2-(4-ethylphenyl)imino-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-4-one
PubChem CID134153888
Molecular FormulaC24H27N3OS
Molecular Weight405.57 g/mol
Exact Mass405.19
IUPAC Name(5Z)-3-(cyclohexylmethyl)-2-(4-ethylphenyl)imino-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-4-one
SMILESCCc1ccc(/N=C2\S/C(=C\c3ccncc3)C(=O)N2CC2CCCCC2)cc1
InChIInChI=1S/C24H27N3OS/c1-2-18-8-10-21(11-9-18)26-24-27(17-20-6-4-3-5-7-20)23(28)22(29-24)16-19-12-14-25-15-13-19/h8-16,20H,2-7,17H2,1H3/b22-16-,26-24-
InChIKeyWYWDUGJIRMWJAZ-BIFPGVLTSA-N
XLogP5.83
TPSA45.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.57
LogP ≤ 55.83
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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Frequently Asked Questions

What is the IUPAC name of (5Z)-3-(cyclohexylmethyl)-2-(4-ethylphenyl)imino-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-3-(cyclohexylmethyl)-2-(4-ethylphenyl)imino-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-4-one (CID 134153888) is (5Z)-3-(cyclohexylmethyl)-2-(4-ethylphenyl)imino-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-3-(cyclohexylmethyl)-2-(4-ethylphenyl)imino-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-3-(cyclohexylmethyl)-2-(4-ethylphenyl)imino-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-4-one is CCc1ccc(/N=C2\S/C(=C\c3ccncc3)C(=O)N2CC2CCCCC2)cc1.
What is the InChIKey of (5Z)-3-(cyclohexylmethyl)-2-(4-ethylphenyl)imino-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-4-one?
The InChIKey is WYWDUGJIRMWJAZ-BIFPGVLTSA-N. The full InChI is InChI=1S/C24H27N3OS/c1-2-18-8-10-21(11-9-18)26-24-27(17-20-6-4-3-5-7-20)23(28)22(29-24)16-19-12-14-25-15-13-19/h8-16,20H,2-7,17H2,1H3/b22-16-,26-24-.
What are the key properties of (5Z)-3-(cyclohexylmethyl)-2-(4-ethylphenyl)imino-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-4-one?
(5Z)-3-(cyclohexylmethyl)-2-(4-ethylphenyl)imino-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-4-one has a molecular weight of 405.57 g/mol, XLogP of 5.83, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-(cyclohexylmethyl)-2-(4-ethylphenyl)imino-5-(pyridin-4-ylmethylidene)-1,3-thiazolidin-4-one is sourced from PubChem (CID 134153888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).