4-[5-[[4-(3-methylphenyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid

C21H19NO3S2 — CID 72654500

IUPAC4-[5-[[4-(3-methylphenyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
SMILESCc1cccc(-c2ccc(C=C3SC(=S)N(CCCC(=O)O)C3=O)cc2)c1
InChIInChI=1S/C21H19NO3S2/c1-14-4-2-5-17(12-14)16-9-7-15(8-10-16)13-18-20(25)22(21(26)27-18)11-3-6-19(23)24/h2,4-5,7-10,12-13H,3,6,11H2,1H3,(H,23,24)
InChIKeyRHDYGDIHOPZEGY-UHFFFAOYSA-N
MW397.52 g/mol
LogP4.73
Rot. Bonds6

About 4-[5-[[4-(3-methylphenyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid

4-[5-[[4-(3-methylphenyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid (PubChem CID 72654500) has the molecular formula C21H19NO3S2 and a molecular weight of 397.52 g/mol. Its IUPAC name is 4-[5-[[4-(3-methylphenyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid.

Molecular Properties

Compound Name4-[5-[[4-(3-methylphenyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
PubChem CID72654500
Molecular FormulaC21H19NO3S2
Molecular Weight397.52 g/mol
Exact Mass397.08
IUPAC Name4-[5-[[4-(3-methylphenyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
SMILESCc1cccc(-c2ccc(C=C3SC(=S)N(CCCC(=O)O)C3=O)cc2)c1
InChIInChI=1S/C21H19NO3S2/c1-14-4-2-5-17(12-14)16-9-7-15(8-10-16)13-18-20(25)22(21(26)27-18)11-3-6-19(23)24/h2,4-5,7-10,12-13H,3,6,11H2,1H3,(H,23,24)
InChIKeyRHDYGDIHOPZEGY-UHFFFAOYSA-N
XLogP4.73
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 54.73
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

4-[5-[[4-[3-(carboxymethyl)phenyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 72655143
6-[(5Z)-4-oxo-5-[(3-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 58642096
4-[5-[[4-[4-(carboxymethyl)phenyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 72655153
N-(4-methylphenyl)-4-[(5Z)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
CID 16630151
N-(3-methylphenyl)-3-[(5Z)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 16629595
6-[4-[(5Z)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]hexanoic acid
CID 16630517
4-[(5E)-4-oxo-5-[(4-propan-2-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 6206726
2-[(5E)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 2648223
4-[5-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 78652994
4-[5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 3805604
4-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)butanamide
CID 16630115
N-benzyl-4-[(5Z)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
CID 16630632

Frequently Asked Questions

What is the IUPAC name of 4-[5-[[4-(3-methylphenyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?
The IUPAC name of 4-[5-[[4-(3-methylphenyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid (CID 72654500) is 4-[5-[[4-(3-methylphenyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid.
What is the SMILES notation for 4-[5-[[4-(3-methylphenyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?
The canonical SMILES for 4-[5-[[4-(3-methylphenyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid is Cc1cccc(-c2ccc(C=C3SC(=S)N(CCCC(=O)O)C3=O)cc2)c1.
What is the InChIKey of 4-[5-[[4-(3-methylphenyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?
The InChIKey is RHDYGDIHOPZEGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO3S2/c1-14-4-2-5-17(12-14)16-9-7-15(8-10-16)13-18-20(25)22(21(26)27-18)11-3-6-19(23)24/h2,4-5,7-10,12-13H,3,6,11H2,1H3,(H,23,24).
What are the key properties of 4-[5-[[4-(3-methylphenyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?
4-[5-[[4-(3-methylphenyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid has a molecular weight of 397.52 g/mol, XLogP of 4.73, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[4-(3-methylphenyl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid is sourced from PubChem (CID 72654500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).