5-chloro-2-[[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid

C18H13ClN2O4S — CID 135536014

IUPAC5-chloro-2-[[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
SMILESCOc1ccc(/C=C2/S/C(=N/c3ccc(Cl)cc3C(=O)O)NC2=O)cc1
InChIInChI=1S/C18H13ClN2O4S/c1-25-12-5-2-10(3-6-12)8-15-16(22)21-18(26-15)20-14-7-4-11(19)9-13(14)17(23)24/h2-9H,1H3,(H,23,24)(H,20,21,22)/b15-8+
InChIKeySQFLOYVZUGDZLJ-OVCLIPMQSA-N
MW388.83 g/mol
LogP3.94
Rot. Bonds4

About 5-chloro-2-[[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid

5-chloro-2-[[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (PubChem CID 135536014) has the molecular formula C18H13ClN2O4S and a molecular weight of 388.83 g/mol. Its IUPAC name is 5-chloro-2-[[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

Molecular Properties

Compound Name5-chloro-2-[[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
PubChem CID135536014
Molecular FormulaC18H13ClN2O4S
Molecular Weight388.83 g/mol
Exact Mass388.03
IUPAC Name5-chloro-2-[[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
SMILESCOc1ccc(/C=C2/S/C(=N/c3ccc(Cl)cc3C(=O)O)NC2=O)cc1
InChIInChI=1S/C18H13ClN2O4S/c1-25-12-5-2-10(3-6-12)8-15-16(22)21-18(26-15)20-14-7-4-11(19)9-13(14)17(23)24/h2-9H,1H3,(H,23,24)(H,20,21,22)/b15-8+
InChIKeySQFLOYVZUGDZLJ-OVCLIPMQSA-N
XLogP3.94
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.83
LogP ≤ 53.94
H-Bond Donors ≤ 52
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

(5E)-2-(4-chlorophenyl)imino-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 136782250
4-[[2-(2,4-dimethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 135483130
2-(2-fluorophenyl)imino-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135486755
2-[[5-[(4-ethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 135523492
2-(2,4-dimethoxyphenyl)imino-5-[(4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135482873
(5Z)-5-[(3-chlorophenyl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 137020566
(5Z)-2-(5-chloro-2-methoxyphenyl)imino-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137140514
[4-[(Z)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 3-chlorobenzoate
CID 137021490
3-[[5-[(4-chlorophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methylbenzoic acid
CID 135483162
3-[[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]-4-methylbenzoic acid
CID 135522824
(5Z)-2-(2-methoxy-5-methylphenyl)imino-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137119004
(5E)-2-(2,5-dichlorophenyl)imino-5-[(3-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137062843

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The IUPAC name of 5-chloro-2-[[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (CID 135536014) is 5-chloro-2-[[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.
What is the SMILES notation for 5-chloro-2-[[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The canonical SMILES for 5-chloro-2-[[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is COc1ccc(/C=C2/S/C(=N/c3ccc(Cl)cc3C(=O)O)NC2=O)cc1.
What is the InChIKey of 5-chloro-2-[[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The InChIKey is SQFLOYVZUGDZLJ-OVCLIPMQSA-N. The full InChI is InChI=1S/C18H13ClN2O4S/c1-25-12-5-2-10(3-6-12)8-15-16(22)21-18(26-15)20-14-7-4-11(19)9-13(14)17(23)24/h2-9H,1H3,(H,23,24)(H,20,21,22)/b15-8+.
What are the key properties of 5-chloro-2-[[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
5-chloro-2-[[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid has a molecular weight of 388.83 g/mol, XLogP of 3.94, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[[(5E)-5-[(4-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is sourced from PubChem (CID 135536014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).