6-[(E)-[2-(2-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,3-dimethoxybenzoic acid

C19H15ClN2O5S — CID 135948058

IUPAC6-[(E)-[2-(2-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,3-dimethoxybenzoic acid
SMILESCOc1ccc(/C=C2/S/C(=N\c3ccccc3Cl)NC2=O)c(C(=O)O)c1OC
InChIInChI=1S/C19H15ClN2O5S/c1-26-13-8-7-10(15(18(24)25)16(13)27-2)9-14-17(23)22-19(28-14)21-12-6-4-3-5-11(12)20/h3-9H,1-2H3,(H,24,25)(H,21,22,23)/b14-9+
InChIKeyVKECBMDPSOGYAT-NTEUORMPSA-N
MW418.86 g/mol
LogP3.95
Rot. Bonds5

About 6-[(E)-[2-(2-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,3-dimethoxybenzoic acid

6-[(E)-[2-(2-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,3-dimethoxybenzoic acid (PubChem CID 135948058) has the molecular formula C19H15ClN2O5S and a molecular weight of 418.86 g/mol. Its IUPAC name is 6-[(E)-[2-(2-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,3-dimethoxybenzoic acid.

Molecular Properties

Compound Name6-[(E)-[2-(2-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,3-dimethoxybenzoic acid
PubChem CID135948058
Molecular FormulaC19H15ClN2O5S
Molecular Weight418.86 g/mol
Exact Mass418.04
IUPAC Name6-[(E)-[2-(2-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,3-dimethoxybenzoic acid
SMILESCOc1ccc(/C=C2/S/C(=N\c3ccccc3Cl)NC2=O)c(C(=O)O)c1OC
InChIInChI=1S/C19H15ClN2O5S/c1-26-13-8-7-10(15(18(24)25)16(13)27-2)9-14-17(23)22-19(28-14)21-12-6-4-3-5-11(12)20/h3-9H,1-2H3,(H,24,25)(H,21,22,23)/b14-9+
InChIKeyVKECBMDPSOGYAT-NTEUORMPSA-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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

6-[(E)-[2-(2-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,3-dimethoxybenzoic acid
CID 135948041
2,3-dimethoxy-6-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 135948045
5-[(2-bromo-3-hydroxy-4-methoxyphenyl)methylidene]-2-(2-chlorophenyl)imino-1,3-thiazolidin-4-one
CID 135526645
(5E)-5-[(2-bromo-3-hydroxy-4-methoxyphenyl)methylidene]-2-(2-chlorophenyl)imino-1,3-thiazolidin-4-one
CID 135527202
6-[(E)-[2-(3-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,3-dimethoxybenzoic acid
CID 135948056
2-[(E)-[2-(2-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 135698846
(5E)-2-(2-chlorophenyl)imino-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135569411
(5Z)-2-(3-chloro-2-methylphenyl)imino-5-[(4-methoxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-4-one
CID 137064697
(5E)-2-(3-chloro-2-methylphenyl)imino-5-[(4-methoxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-4-one
CID 137022125
5-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-2-(2-chlorophenyl)imino-1,3-thiazolidin-4-one
CID 135488680
(5Z)-2-(2-chlorophenyl)imino-5-[(2-chlorophenyl)methylidene]-1,3-thiazolidin-4-one
CID 135490668
2-[2-[[2-(2,3-dichlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]-N-phenylacetamide
CID 135521142

Frequently Asked Questions

What is the IUPAC name of 6-[(E)-[2-(2-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,3-dimethoxybenzoic acid?
The IUPAC name of 6-[(E)-[2-(2-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,3-dimethoxybenzoic acid (CID 135948058) is 6-[(E)-[2-(2-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,3-dimethoxybenzoic acid.
What is the SMILES notation for 6-[(E)-[2-(2-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,3-dimethoxybenzoic acid?
The canonical SMILES for 6-[(E)-[2-(2-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,3-dimethoxybenzoic acid is COc1ccc(/C=C2/S/C(=N\c3ccccc3Cl)NC2=O)c(C(=O)O)c1OC.
What is the InChIKey of 6-[(E)-[2-(2-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,3-dimethoxybenzoic acid?
The InChIKey is VKECBMDPSOGYAT-NTEUORMPSA-N. The full InChI is InChI=1S/C19H15ClN2O5S/c1-26-13-8-7-10(15(18(24)25)16(13)27-2)9-14-17(23)22-19(28-14)21-12-6-4-3-5-11(12)20/h3-9H,1-2H3,(H,24,25)(H,21,22,23)/b14-9+.
What are the key properties of 6-[(E)-[2-(2-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,3-dimethoxybenzoic acid?
6-[(E)-[2-(2-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,3-dimethoxybenzoic 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 6-[(E)-[2-(2-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,3-dimethoxybenzoic acid is sourced from PubChem (CID 135948058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).