2-[5-[(2,4-dimethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

C14H13NO3S2 — CID 2854012

IUPAC2-[5-[(2,4-dimethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESCc1ccc(C=C2SC(=S)N(CC(=O)O)C2=O)c(C)c1
InChIInChI=1S/C14H13NO3S2/c1-8-3-4-10(9(2)5-8)6-11-13(18)15(7-12(16)17)14(19)20-11/h3-6H,7H2,1-2H3,(H,16,17)
InChIKeyNLEBJOMCBKDRPI-UHFFFAOYSA-N
MW307.40 g/mol
LogP2.59
Rot. Bonds3

About 2-[5-[(2,4-dimethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

2-[5-[(2,4-dimethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 2854012) has the molecular formula C14H13NO3S2 and a molecular weight of 307.40 g/mol. Its IUPAC name is 2-[5-[(2,4-dimethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[(2,4-dimethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
PubChem CID2854012
Molecular FormulaC14H13NO3S2
Molecular Weight307.40 g/mol
Exact Mass307.03
IUPAC Name2-[5-[(2,4-dimethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESCc1ccc(C=C2SC(=S)N(CC(=O)O)C2=O)c(C)c1
InChIInChI=1S/C14H13NO3S2/c1-8-3-4-10(9(2)5-8)6-11-13(18)15(7-12(16)17)14(19)20-11/h3-6H,7H2,1-2H3,(H,16,17)
InChIKeyNLEBJOMCBKDRPI-UHFFFAOYSA-N
XLogP2.59
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-[5-[(2,4-dimethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[5-[(3-methylthiophen-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 2873372
2-[(5E)-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 122580029
3-[5-[(2-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 2920102
2-[(5Z)-5-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 102396770
2-[[2-[(5Z)-5-[(2-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]acetic acid
CID 16629352
2-[(E)-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 6999394
3-ethyl-5-[(2-hydroxy-5-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1344678
2-[(5Z)-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 1365449
2-[5-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 4609845
2-[5-[(2,3-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 2854137
2-[(5Z)-5-[(1-bromonaphthalen-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 10070000
2-[(5Z)-5-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 91823935

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(2,4-dimethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The IUPAC name of 2-[5-[(2,4-dimethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (CID 2854012) is 2-[5-[(2,4-dimethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[5-[(2,4-dimethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The canonical SMILES for 2-[5-[(2,4-dimethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is Cc1ccc(C=C2SC(=S)N(CC(=O)O)C2=O)c(C)c1.
What is the InChIKey of 2-[5-[(2,4-dimethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The InChIKey is NLEBJOMCBKDRPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO3S2/c1-8-3-4-10(9(2)5-8)6-11-13(18)15(7-12(16)17)14(19)20-11/h3-6H,7H2,1-2H3,(H,16,17).
What are the key properties of 2-[5-[(2,4-dimethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
2-[5-[(2,4-dimethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 307.40 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(2,4-dimethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 2854012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).