2-[(E)-[3-(4-methylphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid

C18H13NO4S — CID 27409687

IUPAC2-[(E)-[3-(4-methylphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
SMILESCc1ccc(N2C(=O)S/C(=C/c3ccccc3C(=O)O)C2=O)cc1
InChIInChI=1S/C18H13NO4S/c1-11-6-8-13(9-7-11)19-16(20)15(24-18(19)23)10-12-4-2-3-5-14(12)17(21)22/h2-10H,1H3,(H,21,22)/b15-10+
InChIKeyAHAMBUZLJXRFAL-XNTDXEJSSA-N
MW339.37 g/mol
LogP3.93
Rot. Bonds3

About 2-[(E)-[3-(4-methylphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid

2-[(E)-[3-(4-methylphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid (PubChem CID 27409687) has the molecular formula C18H13NO4S and a molecular weight of 339.37 g/mol. Its IUPAC name is 2-[(E)-[3-(4-methylphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid.

Molecular Properties

Compound Name2-[(E)-[3-(4-methylphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
PubChem CID27409687
Molecular FormulaC18H13NO4S
Molecular Weight339.37 g/mol
Exact Mass339.06
IUPAC Name2-[(E)-[3-(4-methylphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
SMILESCc1ccc(N2C(=O)S/C(=C/c3ccccc3C(=O)O)C2=O)cc1
InChIInChI=1S/C18H13NO4S/c1-11-6-8-13(9-7-11)19-16(20)15(24-18(19)23)10-12-4-2-3-5-14(12)17(21)22/h2-10H,1H3,(H,21,22)/b15-10+
InChIKeyAHAMBUZLJXRFAL-XNTDXEJSSA-N
XLogP3.93
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(Z)-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 58248417
5-[(2-chlorophenyl)methylidene]-3-(4-methylphenyl)-1,3-thiazolidine-2,4-dione
CID 1355881
2-[(E)-[3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 27410381
2-[(E)-[3-(4-ethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 27410405
2-[(E)-[4-oxo-2-sulfanylidene-3-[4-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 87306590
2-[(Z)-[3-[4-(diethylamino)phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 7559681
(5Z)-3-(4-methylphenyl)-5-(pyridin-2-ylmethylidene)-1,3-thiazolidine-2,4-dione
CID 18836861
2-[(E)-[3-(4-butylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 27410411
(5Z)-3-(4-hydroxyphenyl)-5-[(4-methylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 18840254
(5Z)-5-[(2-fluorophenyl)methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
CID 2251958
2-[[3-(2,3-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 2872971
5-[(2-chlorophenyl)methylidene]-3-(4-hydroxyphenyl)-1,3-thiazolidine-2,4-dione
CID 2867676

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[3-(4-methylphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid?
The IUPAC name of 2-[(E)-[3-(4-methylphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid (CID 27409687) is 2-[(E)-[3-(4-methylphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid.
What is the SMILES notation for 2-[(E)-[3-(4-methylphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid?
The canonical SMILES for 2-[(E)-[3-(4-methylphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid is Cc1ccc(N2C(=O)S/C(=C/c3ccccc3C(=O)O)C2=O)cc1.
What is the InChIKey of 2-[(E)-[3-(4-methylphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid?
The InChIKey is AHAMBUZLJXRFAL-XNTDXEJSSA-N. The full InChI is InChI=1S/C18H13NO4S/c1-11-6-8-13(9-7-11)19-16(20)15(24-18(19)23)10-12-4-2-3-5-14(12)17(21)22/h2-10H,1H3,(H,21,22)/b15-10+.
What are the key properties of 2-[(E)-[3-(4-methylphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid?
2-[(E)-[3-(4-methylphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid has a molecular weight of 339.37 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[3-(4-methylphenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid is sourced from PubChem (CID 27409687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).