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

C20H15ClN2O3S — CID 18846437

IUPAC3-[[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid
SMILESC=CCN1C(=O)/C(=C/c2ccccc2Cl)S/C1=N/c1cccc(C(=O)O)c1
InChIInChI=1S/C20H15ClN2O3S/c1-2-10-23-18(24)17(12-13-6-3-4-9-16(13)21)27-20(23)22-15-8-5-7-14(11-15)19(25)26/h2-9,11-12H,1,10H2,(H,25,26)/b17-12-,22-20+
InChIKeyUWDFBPWTZBWWTI-RORPNGENSA-N
MW398.87 g/mol
LogP4.83
Rot. Bonds5

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

3-[[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid (PubChem CID 18846437) has the molecular formula C20H15ClN2O3S and a molecular weight of 398.87 g/mol. Its IUPAC name is 3-[[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

Molecular Properties

Compound Name3-[[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid
PubChem CID18846437
Molecular FormulaC20H15ClN2O3S
Molecular Weight398.87 g/mol
Exact Mass398.05
IUPAC Name3-[[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid
SMILESC=CCN1C(=O)/C(=C/c2ccccc2Cl)S/C1=N/c1cccc(C(=O)O)c1
InChIInChI=1S/C20H15ClN2O3S/c1-2-10-23-18(24)17(12-13-6-3-4-9-16(13)21)27-20(23)22-15-8-5-7-14(11-15)19(25)26/h2-9,11-12H,1,10H2,(H,25,26)/b17-12-,22-20+
InChIKeyUWDFBPWTZBWWTI-RORPNGENSA-N
XLogP4.83
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.87
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[[(5Z)-4-oxo-5-[(4-prop-2-enoxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 18846449
(5Z)-5-[(2,6-dichlorophenyl)methylidene]-2-(3-hydroxyphenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 27435567
3-[[(5Z)-5-[(3-methoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 18846389
3-[[(5Z)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 18846446
(5Z)-5-benzylidene-2-(3-hydroxyphenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 27408695
5-benzylidene-2-(3-hydroxyphenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 5182152
3-[[(5Z)-5-[(2-bromophenyl)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 71819439
3-[[(5E)-5-[(2,3-dichlorophenyl)methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 126057575
(5E)-3-benzyl-5-[(2-chlorophenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 5290213
(5E)-5-[(2-chlorophenyl)methylidene]-3-ethyl-2-[3-(morpholine-4-carbonyl)phenyl]imino-1,3-thiazolidin-4-one
CID 126179829
3-[[(5Z)-5-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 18846421
3-[[(5Z)-5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid
CID 1235875

Frequently Asked Questions

What is the IUPAC name of 3-[[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The IUPAC name of 3-[[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid (CID 18846437) is 3-[[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid.
What is the SMILES notation for 3-[[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The canonical SMILES for 3-[[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid is C=CCN1C(=O)/C(=C/c2ccccc2Cl)S/C1=N/c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The InChIKey is UWDFBPWTZBWWTI-RORPNGENSA-N. The full InChI is InChI=1S/C20H15ClN2O3S/c1-2-10-23-18(24)17(12-13-6-3-4-9-16(13)21)27-20(23)22-15-8-5-7-14(11-15)19(25)26/h2-9,11-12H,1,10H2,(H,25,26)/b17-12-,22-20+.
What are the key properties of 3-[[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
3-[[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid has a molecular weight of 398.87 g/mol, XLogP of 4.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]amino]benzoic acid is sourced from PubChem (CID 18846437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).