2-[4-[(5Z)-5-[1-(4-methoxyphenyl)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetic acid

C20H17NO4S2 — CID 18839199

IUPAC2-[4-[(5Z)-5-[1-(4-methoxyphenyl)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetic acid
SMILESCOc1ccc(/C(C)=C2\SC(=S)N(c3ccc(CC(=O)O)cc3)C2=O)cc1
InChIInChI=1S/C20H17NO4S2/c1-12(14-5-9-16(25-2)10-6-14)18-19(24)21(20(26)27-18)15-7-3-13(4-8-15)11-17(22)23/h3-10H,11H2,1-2H3,(H,22,23)/b18-12-
InChIKeyQSJNNDSTGZROEL-PDGQHHTCSA-N
MW399.49 g/mol
LogP4.12
Rot. Bonds5

About 2-[4-[(5Z)-5-[1-(4-methoxyphenyl)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetic acid

2-[4-[(5Z)-5-[1-(4-methoxyphenyl)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetic acid (PubChem CID 18839199) has the molecular formula C20H17NO4S2 and a molecular weight of 399.49 g/mol. Its IUPAC name is 2-[4-[(5Z)-5-[1-(4-methoxyphenyl)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[(5Z)-5-[1-(4-methoxyphenyl)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetic acid
PubChem CID18839199
Molecular FormulaC20H17NO4S2
Molecular Weight399.49 g/mol
Exact Mass399.06
IUPAC Name2-[4-[(5Z)-5-[1-(4-methoxyphenyl)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetic acid
SMILESCOc1ccc(/C(C)=C2\SC(=S)N(c3ccc(CC(=O)O)cc3)C2=O)cc1
InChIInChI=1S/C20H17NO4S2/c1-12(14-5-9-16(25-2)10-6-14)18-19(24)21(20(26)27-18)15-7-3-13(4-8-15)11-17(22)23/h3-10H,11H2,1-2H3,(H,22,23)/b18-12-
InChIKeyQSJNNDSTGZROEL-PDGQHHTCSA-N
XLogP4.12
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 54.12
H-Bond Donors ≤ 51
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'}

Analyze 2-[4-[(5Z)-5-[1-(4-methoxyphenyl)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]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

(5E)-5-[1-(4-fluorophenyl)ethylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1332128
(5Z)-5-[1-(4-chlorophenyl)ethylidene]-3-(4-ethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 18838884
N-[4-[(5Z)-5-[1-(4-bromophenyl)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetamide
CID 18839073
N-[4-[(5Z)-5-[1-(4-aminophenyl)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetamide
CID 18839074
(5E)-5-[1-(4-methoxyphenyl)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1381007
2-[4-[(5Z)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetic acid
CID 18839146
(5Z)-3-(4-acetylphenyl)-5-[(2,5-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6528123
N-butan-2-yl-2-[4-[(5E)-5-[3-[4-[2-(butan-2-ylamino)-2-oxoethyl]phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetamide
CID 6207410
N-butan-2-yl-2-[4-[5-[3-[4-[2-(butan-2-ylamino)-2-oxoethyl]phenyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetamide
CID 4763027
5-[1-(3-hydroxyphenyl)ethylidene]-3-naphthalen-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3469157
(5Z)-5-[1-(3-hydroxyphenyl)ethylidene]-3-naphthalen-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1331860
3-[(Z)-[3-(4-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 2287012

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5Z)-5-[1-(4-methoxyphenyl)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetic acid?
The IUPAC name of 2-[4-[(5Z)-5-[1-(4-methoxyphenyl)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetic acid (CID 18839199) is 2-[4-[(5Z)-5-[1-(4-methoxyphenyl)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[(5Z)-5-[1-(4-methoxyphenyl)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[(5Z)-5-[1-(4-methoxyphenyl)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetic acid is COc1ccc(/C(C)=C2\SC(=S)N(c3ccc(CC(=O)O)cc3)C2=O)cc1.
What is the InChIKey of 2-[4-[(5Z)-5-[1-(4-methoxyphenyl)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetic acid?
The InChIKey is QSJNNDSTGZROEL-PDGQHHTCSA-N. The full InChI is InChI=1S/C20H17NO4S2/c1-12(14-5-9-16(25-2)10-6-14)18-19(24)21(20(26)27-18)15-7-3-13(4-8-15)11-17(22)23/h3-10H,11H2,1-2H3,(H,22,23)/b18-12-.
What are the key properties of 2-[4-[(5Z)-5-[1-(4-methoxyphenyl)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetic acid?
2-[4-[(5Z)-5-[1-(4-methoxyphenyl)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetic acid has a molecular weight of 399.49 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5Z)-5-[1-(4-methoxyphenyl)ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetic acid is sourced from PubChem (CID 18839199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).