4-methyl-3-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate

C19H14NO3S2- — CID 7655283

IUPAC4-methyl-3-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
SMILESCc1ccc(/C=C2\SC(=S)N(c3cc(C(=O)[O-])ccc3C)C2=O)cc1
InChIInChI=1S/C19H15NO3S2/c1-11-3-6-13(7-4-11)9-16-17(21)20(19(24)25-16)15-10-14(18(22)23)8-5-12(15)2/h3-10H,1-2H3,(H,22,23)/p-1/b16-9-
InChIKeyIZARSRNOPRXYCN-SXGWCWSVSA-M
MW368.46 g/mol
LogP3.07
Rot. Bonds3

About 4-methyl-3-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate

4-methyl-3-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate (PubChem CID 7655283) has the molecular formula C19H14NO3S2- and a molecular weight of 368.46 g/mol. Its IUPAC name is 4-methyl-3-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate.

Molecular Properties

Compound Name4-methyl-3-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
PubChem CID7655283
Molecular FormulaC19H14NO3S2-
Molecular Weight368.46 g/mol
Exact Mass368.04
IUPAC Name4-methyl-3-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
SMILESCc1ccc(/C=C2\SC(=S)N(c3cc(C(=O)[O-])ccc3C)C2=O)cc1
InChIInChI=1S/C19H15NO3S2/c1-11-3-6-13(7-4-11)9-16-17(21)20(19(24)25-16)15-10-14(18(22)23)8-5-12(15)2/h3-10H,1-2H3,(H,22,23)/p-1/b16-9-
InChIKeyIZARSRNOPRXYCN-SXGWCWSVSA-M
XLogP3.07
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

3-[(5Z)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzoate
CID 7655602
4-methyl-3-[(5E)-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
CID 7655380
3-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzoic acid
CID 6528304
3-[(5Z)-5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzoic acid
CID 6528363
3-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzoic acid
CID 6528410
4-methyl-3-[(5Z)-5-(naphthalen-1-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
CID 7730002
(5Z)-5-[(4-bromophenyl)methylidene]-3-(2,5-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6528362
3-(2,4-dimethylphenyl)-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5159225
(5Z)-3-(2,5-dimethylphenyl)-5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6519282
3-[(5Z)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzoic acid
CID 6528385
3-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzoic acid
CID 6528137
3-[(5Z)-5-[(3-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzoic acid
CID 6528327

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate?
The IUPAC name of 4-methyl-3-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate (CID 7655283) is 4-methyl-3-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate.
What is the SMILES notation for 4-methyl-3-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate?
The canonical SMILES for 4-methyl-3-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate is Cc1ccc(/C=C2\SC(=S)N(c3cc(C(=O)[O-])ccc3C)C2=O)cc1.
What is the InChIKey of 4-methyl-3-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate?
The InChIKey is IZARSRNOPRXYCN-SXGWCWSVSA-M. The full InChI is InChI=1S/C19H15NO3S2/c1-11-3-6-13(7-4-11)9-16-17(21)20(19(24)25-16)15-10-14(18(22)23)8-5-12(15)2/h3-10H,1-2H3,(H,22,23)/p-1/b16-9-.
What are the key properties of 4-methyl-3-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate?
4-methyl-3-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate has a molecular weight of 368.46 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate is sourced from PubChem (CID 7655283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).