4-[[5-[(4-chlorophenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid

C19H15ClN2O3S — CID 3805318

IUPAC4-[[5-[(4-chlorophenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
SMILESCCN1C(=O)C(=Cc2ccc(Cl)cc2)S/C1=N\c1ccc(C(=O)O)cc1
InChIInChI=1S/C19H15ClN2O3S/c1-2-22-17(23)16(11-12-3-7-14(20)8-4-12)26-19(22)21-15-9-5-13(6-10-15)18(24)25/h3-11H,2H2,1H3,(H,24,25)/b16-11?,21-19-
InChIKeyCNPPUOICQVEYAQ-ZEKVHBHYSA-N
MW386.86 g/mol
LogP4.66
Rot. Bonds4

About 4-[[5-[(4-chlorophenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid

4-[[5-[(4-chlorophenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (PubChem CID 3805318) has the molecular formula C19H15ClN2O3S and a molecular weight of 386.86 g/mol. Its IUPAC name is 4-[[5-[(4-chlorophenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

Molecular Properties

Compound Name4-[[5-[(4-chlorophenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
PubChem CID3805318
Molecular FormulaC19H15ClN2O3S
Molecular Weight386.86 g/mol
Exact Mass386.05
IUPAC Name4-[[5-[(4-chlorophenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
SMILESCCN1C(=O)C(=Cc2ccc(Cl)cc2)S/C1=N\c1ccc(C(=O)O)cc1
InChIInChI=1S/C19H15ClN2O3S/c1-2-22-17(23)16(11-12-3-7-14(20)8-4-12)26-19(22)21-15-9-5-13(6-10-15)18(24)25/h3-11H,2H2,1H3,(H,24,25)/b16-11?,21-19-
InChIKeyCNPPUOICQVEYAQ-ZEKVHBHYSA-N
XLogP4.66
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.86
LogP ≤ 54.66
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

2-[4-[(E)-[2-(4-chlorophenyl)imino-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 9486699
4-[(3-benzyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]benzoic acid
CID 5018189
4-[[(5E)-5-[(3-bromophenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 124653960
4-[[5-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 4764970
4-[[3-ethyl-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 4772149
4-[[5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 4772282
4-[[5-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 4765810
4-[[5-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 4766148
(5E)-2-(4-chlorophenyl)imino-3-ethyl-5-[(3-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 9486703
4-[[(5Z)-5-[(4-ethylphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 27431586
3-[[(5Z)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 18846312
5-[(4-chlorophenyl)methylidene]-2-(4-methylphenyl)imino-3-propyl-1,3-thiazolidin-4-one
CID 3690656

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(4-chlorophenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The IUPAC name of 4-[[5-[(4-chlorophenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (CID 3805318) is 4-[[5-[(4-chlorophenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.
What is the SMILES notation for 4-[[5-[(4-chlorophenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The canonical SMILES for 4-[[5-[(4-chlorophenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is CCN1C(=O)C(=Cc2ccc(Cl)cc2)S/C1=N\c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[5-[(4-chlorophenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The InChIKey is CNPPUOICQVEYAQ-ZEKVHBHYSA-N. The full InChI is InChI=1S/C19H15ClN2O3S/c1-2-22-17(23)16(11-12-3-7-14(20)8-4-12)26-19(22)21-15-9-5-13(6-10-15)18(24)25/h3-11H,2H2,1H3,(H,24,25)/b16-11?,21-19-.
What are the key properties of 4-[[5-[(4-chlorophenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
4-[[5-[(4-chlorophenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid has a molecular weight of 386.86 g/mol, XLogP of 4.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[(4-chlorophenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is sourced from PubChem (CID 3805318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).