(5E)-2-(4-chloro-3-methylphenyl)imino-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-4-one

C16H12ClN3OS — CID 135481588

IUPAC(5E)-2-(4-chloro-3-methylphenyl)imino-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-4-one
SMILESCc1cc(/N=C2\NC(=O)/C(=C\c3cccnc3)S2)ccc1Cl
InChIInChI=1S/C16H12ClN3OS/c1-10-7-12(4-5-13(10)17)19-16-20-15(21)14(22-16)8-11-3-2-6-18-9-11/h2-9H,1H3,(H,19,20,21)/b14-8+
InChIKeyOCUCGDYXBFHLRY-RIYZIHGNSA-N
MW329.81 g/mol
LogP3.94
Rot. Bonds2

About (5E)-2-(4-chloro-3-methylphenyl)imino-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-4-one

(5E)-2-(4-chloro-3-methylphenyl)imino-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-4-one (PubChem CID 135481588) has the molecular formula C16H12ClN3OS and a molecular weight of 329.81 g/mol. Its IUPAC name is (5E)-2-(4-chloro-3-methylphenyl)imino-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-2-(4-chloro-3-methylphenyl)imino-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-4-one
PubChem CID135481588
Molecular FormulaC16H12ClN3OS
Molecular Weight329.81 g/mol
Exact Mass329.04
IUPAC Name(5E)-2-(4-chloro-3-methylphenyl)imino-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-4-one
SMILESCc1cc(/N=C2\NC(=O)/C(=C\c3cccnc3)S2)ccc1Cl
InChIInChI=1S/C16H12ClN3OS/c1-10-7-12(4-5-13(10)17)19-16-20-15(21)14(22-16)8-11-3-2-6-18-9-11/h2-9H,1H3,(H,19,20,21)/b14-8+
InChIKeyOCUCGDYXBFHLRY-RIYZIHGNSA-N
XLogP3.94
TPSA54.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.81
LogP ≤ 53.94
H-Bond Donors ≤ 51
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

(5Z)-2-(3-chloro-4-methylphenyl)imino-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-4-one
CID 137064790
2-[4-chloro-3-(trifluoromethyl)phenyl]imino-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-4-one
CID 135486553
2-(2-chlorophenyl)imino-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-4-one
CID 135481279
(5Z)-2-(4-ethoxyphenyl)imino-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-4-one
CID 135844663
(5Z)-2-(2-hydroxy-6-methylphenyl)imino-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-4-one
CID 135834441
4-methyl-3-[[4-oxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 135523499
5-[[(5Z)-4-oxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzene-1,3-dicarboxylic acid
CID 135634696
2-[4-chloro-2-(trifluoromethyl)phenyl]imino-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-4-one
CID 135500697
(5E)-5-[(4-chlorophenyl)methylidene]-2-(3,4-dichlorophenyl)imino-1,3-thiazolidin-4-one
CID 136782340
2-naphthalen-1-ylimino-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-4-one
CID 135523457
2-[[(5Z)-4-oxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-2-ylidene]amino]benzoate
CID 135765930
(5Z)-5-[(2-chlorophenyl)methylidene]-2-(3,4-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 135602956

Frequently Asked Questions

What is the IUPAC name of (5E)-2-(4-chloro-3-methylphenyl)imino-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-2-(4-chloro-3-methylphenyl)imino-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-4-one (CID 135481588) is (5E)-2-(4-chloro-3-methylphenyl)imino-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-2-(4-chloro-3-methylphenyl)imino-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-2-(4-chloro-3-methylphenyl)imino-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-4-one is Cc1cc(/N=C2\NC(=O)/C(=C\c3cccnc3)S2)ccc1Cl.
What is the InChIKey of (5E)-2-(4-chloro-3-methylphenyl)imino-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-4-one?
The InChIKey is OCUCGDYXBFHLRY-RIYZIHGNSA-N. The full InChI is InChI=1S/C16H12ClN3OS/c1-10-7-12(4-5-13(10)17)19-16-20-15(21)14(22-16)8-11-3-2-6-18-9-11/h2-9H,1H3,(H,19,20,21)/b14-8+.
What are the key properties of (5E)-2-(4-chloro-3-methylphenyl)imino-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-4-one?
(5E)-2-(4-chloro-3-methylphenyl)imino-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-4-one has a molecular weight of 329.81 g/mol, XLogP of 3.94, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-2-(4-chloro-3-methylphenyl)imino-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-4-one is sourced from PubChem (CID 135481588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).