4-[(Z)-[2-[(3-chloro-4-pyridinyl)imino]-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid

C17H12ClN3O3S — CID 18843723

IUPAC4-[(Z)-[2-[(3-chloro-4-pyridinyl)imino]-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
SMILESCN1C(=O)/C(=C/c2ccc(C(=O)O)cc2)S/C1=N/c1ccncc1Cl
InChIInChI=1S/C17H12ClN3O3S/c1-21-15(22)14(8-10-2-4-11(5-3-10)16(23)24)25-17(21)20-13-6-7-19-9-12(13)18/h2-9H,1H3,(H,23,24)/b14-8-,20-17+
InChIKeyKTGWNCFAJZJYHG-AKJIFXDWSA-N
MW373.82 g/mol
LogP3.67
Rot. Bonds3

About 4-[(Z)-[2-[(3-chloro-4-pyridinyl)imino]-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid

4-[(Z)-[2-[(3-chloro-4-pyridinyl)imino]-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid (PubChem CID 18843723) has the molecular formula C17H12ClN3O3S and a molecular weight of 373.82 g/mol. Its IUPAC name is 4-[(Z)-[2-[(3-chloro-4-pyridinyl)imino]-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid.

Molecular Properties

Compound Name4-[(Z)-[2-[(3-chloro-4-pyridinyl)imino]-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
PubChem CID18843723
Molecular FormulaC17H12ClN3O3S
Molecular Weight373.82 g/mol
Exact Mass373.03
IUPAC Name4-[(Z)-[2-[(3-chloro-4-pyridinyl)imino]-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
SMILESCN1C(=O)/C(=C/c2ccc(C(=O)O)cc2)S/C1=N/c1ccncc1Cl
InChIInChI=1S/C17H12ClN3O3S/c1-21-15(22)14(8-10-2-4-11(5-3-10)16(23)24)25-17(21)20-13-6-7-19-9-12(13)18/h2-9H,1H3,(H,23,24)/b14-8-,20-17+
InChIKeyKTGWNCFAJZJYHG-AKJIFXDWSA-N
XLogP3.67
TPSA82.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.82
LogP ≤ 53.67
H-Bond Donors ≤ 51
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

(5Z)-2-[(3-chloro-4-pyridinyl)imino]-3-methyl-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 18843736
(5Z)-2-[(3-chloro-4-pyridinyl)imino]-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-methyl-1,3-thiazolidin-4-one
CID 18843739
(5E)-2-[(3-chloro-4-pyridinyl)imino]-3-methyl-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-thiazolidin-4-one
CID 18843721
4-[(Z)-[(2E)-3-methyl-4-oxo-2-pyridin-2-ylimino-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 18841767
(5Z)-2-[(3-chloro-4-pyridinyl)imino]-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-methyl-1,3-thiazolidin-4-one
CID 18843686
2-[[(5Z)-5-[(4-carboxyphenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]-5-hydroxybenzoic acid
CID 27432776
(5Z)-2-[(3-chloro-4-pyridinyl)imino]-3-ethyl-5-[(4-fluorophenyl)methylidene]-1,3-thiazolidin-4-one
CID 18843830
(5Z)-2-[(3-chloro-4-pyridinyl)imino]-5-[(4-methoxyphenyl)methylidene]-3-phenyl-1,3-thiazolidin-4-one
CID 18843990
methyl 4-[(Z)-[2-[(2-chloro-3-pyridinyl)imino]-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 18843209
(5Z)-2-[(3-chloro-4-pyridinyl)imino]-3-ethyl-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 18843784
(5Z)-2-[(3-chloro-4-pyridinyl)imino]-5-[(4-methylphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 18843880
(5E)-2-[(3-chloro-4-pyridinyl)imino]-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-3-methyl-1,3-thiazolidin-4-one
CID 18843718

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-[2-[(3-chloro-4-pyridinyl)imino]-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid?
The IUPAC name of 4-[(Z)-[2-[(3-chloro-4-pyridinyl)imino]-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid (CID 18843723) is 4-[(Z)-[2-[(3-chloro-4-pyridinyl)imino]-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid.
What is the SMILES notation for 4-[(Z)-[2-[(3-chloro-4-pyridinyl)imino]-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid?
The canonical SMILES for 4-[(Z)-[2-[(3-chloro-4-pyridinyl)imino]-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid is CN1C(=O)/C(=C/c2ccc(C(=O)O)cc2)S/C1=N/c1ccncc1Cl.
What is the InChIKey of 4-[(Z)-[2-[(3-chloro-4-pyridinyl)imino]-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid?
The InChIKey is KTGWNCFAJZJYHG-AKJIFXDWSA-N. The full InChI is InChI=1S/C17H12ClN3O3S/c1-21-15(22)14(8-10-2-4-11(5-3-10)16(23)24)25-17(21)20-13-6-7-19-9-12(13)18/h2-9H,1H3,(H,23,24)/b14-8-,20-17+.
What are the key properties of 4-[(Z)-[2-[(3-chloro-4-pyridinyl)imino]-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid?
4-[(Z)-[2-[(3-chloro-4-pyridinyl)imino]-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid has a molecular weight of 373.82 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-[2-[(3-chloro-4-pyridinyl)imino]-3-methyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid is sourced from PubChem (CID 18843723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).