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

C19H15ClN2O5S — CID 135567857

IUPAC4-[[(5Z)-5-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
SMILESCOc1cc(/C=C2\S/C(=N/c3ccc(C(=O)O)cc3)NC2=O)cc(Cl)c1OC
InChIInChI=1S/C19H15ClN2O5S/c1-26-14-8-10(7-13(20)16(14)27-2)9-15-17(23)22-19(28-15)21-12-5-3-11(4-6-12)18(24)25/h3-9H,1-2H3,(H,24,25)(H,21,22,23)/b15-9-
InChIKeyBIFFAGXXNBKMNQ-DHDCSXOGSA-N
MW418.86 g/mol
LogP3.95
Rot. Bonds5

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

4-[[(5Z)-5-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (PubChem CID 135567857) has the molecular formula C19H15ClN2O5S and a molecular weight of 418.86 g/mol. Its IUPAC name is 4-[[(5Z)-5-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(5Z)-5-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
PubChem CID135567857
Molecular FormulaC19H15ClN2O5S
Molecular Weight418.86 g/mol
Exact Mass418.04
IUPAC Name4-[[(5Z)-5-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
SMILESCOc1cc(/C=C2\S/C(=N/c3ccc(C(=O)O)cc3)NC2=O)cc(Cl)c1OC
InChIInChI=1S/C19H15ClN2O5S/c1-26-14-8-10(7-13(20)16(14)27-2)9-15-17(23)22-19(28-15)21-12-5-3-11(4-6-12)18(24)25/h3-9H,1-2H3,(H,24,25)(H,21,22,23)/b15-9-
InChIKeyBIFFAGXXNBKMNQ-DHDCSXOGSA-N
XLogP3.95
TPSA97.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.86
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_C(13)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5E)-5-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-2-(4-chlorophenyl)imino-1,3-thiazolidin-4-one
CID 135708591
4-[[2-chloro-6-methoxy-4-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 137050474
(5E)-2-(4-hydroxyphenyl)imino-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135714933
4-[[2-bromo-4-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 137075342
(5E)-2-phenylimino-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135509300
2-[2-chloro-4-[(Z)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetic acid
CID 137044338
(5E)-5-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 135781806
(5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137021398
[2-chloro-4-[(E)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenyl] benzenesulfonate
CID 135708592
(5E)-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 137034485
(5Z)-5-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137074824
2-[2-chloro-4-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]-N-(4-chlorophenyl)acetamide
CID 137074789

Frequently Asked Questions

What is the IUPAC name of 4-[[(5Z)-5-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The IUPAC name of 4-[[(5Z)-5-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (CID 135567857) is 4-[[(5Z)-5-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.
What is the SMILES notation for 4-[[(5Z)-5-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The canonical SMILES for 4-[[(5Z)-5-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is COc1cc(/C=C2\S/C(=N/c3ccc(C(=O)O)cc3)NC2=O)cc(Cl)c1OC.
What is the InChIKey of 4-[[(5Z)-5-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
The InChIKey is BIFFAGXXNBKMNQ-DHDCSXOGSA-N. The full InChI is InChI=1S/C19H15ClN2O5S/c1-26-14-8-10(7-13(20)16(14)27-2)9-15-17(23)22-19(28-15)21-12-5-3-11(4-6-12)18(24)25/h3-9H,1-2H3,(H,24,25)(H,21,22,23)/b15-9-.
What are the key properties of 4-[[(5Z)-5-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?
4-[[(5Z)-5-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid has a molecular weight of 418.86 g/mol, XLogP of 3.95, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5Z)-5-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is sourced from PubChem (CID 135567857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).