2-methyl-5-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid

C20H15NO3S2 — CID 6206745

IUPAC2-methyl-5-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
SMILESCc1ccc(N2C(=O)/C(=C/C=C/c3ccccc3)SC2=S)cc1C(=O)O
InChIInChI=1S/C20H15NO3S2/c1-13-10-11-15(12-16(13)19(23)24)21-18(22)17(26-20(21)25)9-5-8-14-6-3-2-4-7-14/h2-12H,1H3,(H,23,24)/b8-5+,17-9-
InChIKeyOQBODYBCMKLXAR-WIXUPIFPSA-N
MW381.48 g/mol
LogP4.66
Rot. Bonds4

About 2-methyl-5-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid

2-methyl-5-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid (PubChem CID 6206745) has the molecular formula C20H15NO3S2 and a molecular weight of 381.48 g/mol. Its IUPAC name is 2-methyl-5-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid.

Molecular Properties

Compound Name2-methyl-5-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
PubChem CID6206745
Molecular FormulaC20H15NO3S2
Molecular Weight381.48 g/mol
Exact Mass381.05
IUPAC Name2-methyl-5-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
SMILESCc1ccc(N2C(=O)/C(=C/C=C/c3ccccc3)SC2=S)cc1C(=O)O
InChIInChI=1S/C20H15NO3S2/c1-13-10-11-15(12-16(13)19(23)24)21-18(22)17(26-20(21)25)9-5-8-14-6-3-2-4-7-14/h2-12H,1H3,(H,23,24)/b8-5+,17-9-
InChIKeyOQBODYBCMKLXAR-WIXUPIFPSA-N
XLogP4.66
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 54.66
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'}

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Related Compounds

2-hydroxy-4-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 6531959
5-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)benzene-1,3-dicarboxylic acid
CID 4760584
(5E)-3-(3-hydroxyphenyl)-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2046336
2-methyl-5-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 4761920
4-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
CID 2046278
(5E)-3-(4-fluorophenyl)-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1202270
(5Z)-3-(3-chloro-4-methoxyphenyl)-5-[(Z)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126335426
5-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-methylbenzoic acid
CID 6531895
5-cinnamylidene-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1498452
3-(3,4-dimethylphenyl)-5-[3-(2-nitrophenyl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1420774
butyl 4-[(5Z)-4-oxo-5-[(Z)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoate
CID 122713869
(5E)-5-[(E)-3-(3-bromophenyl)prop-2-enylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50870484

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid?
The IUPAC name of 2-methyl-5-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid (CID 6206745) is 2-methyl-5-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid.
What is the SMILES notation for 2-methyl-5-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid?
The canonical SMILES for 2-methyl-5-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid is Cc1ccc(N2C(=O)/C(=C/C=C/c3ccccc3)SC2=S)cc1C(=O)O.
What is the InChIKey of 2-methyl-5-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid?
The InChIKey is OQBODYBCMKLXAR-WIXUPIFPSA-N. The full InChI is InChI=1S/C20H15NO3S2/c1-13-10-11-15(12-16(13)19(23)24)21-18(22)17(26-20(21)25)9-5-8-14-6-3-2-4-7-14/h2-12H,1H3,(H,23,24)/b8-5+,17-9-.
What are the key properties of 2-methyl-5-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid?
2-methyl-5-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid has a molecular weight of 381.48 g/mol, XLogP of 4.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid is sourced from PubChem (CID 6206745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).