2-[4-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]benzoic acid

C22H20N2O4S2 — CID 1345035

IUPAC2-[4-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]benzoic acid
SMILESCc1ccc(/C=C2\SC(=S)N(CCCC(=O)Nc3ccccc3C(=O)O)C2=O)cc1
InChIInChI=1S/C22H20N2O4S2/c1-14-8-10-15(11-9-14)13-18-20(26)24(22(29)30-18)12-4-7-19(25)23-17-6-3-2-5-16(17)21(27)28/h2-3,5-6,8-11,13H,4,7,12H2,1H3,(H,23,25)(H,27,28)/b18-13-
InChIKeyXFRKEEAWXJEAFP-AQTBWJFISA-N
MW440.55 g/mol
LogP4.31
Rot. Bonds7

About 2-[4-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]benzoic acid

2-[4-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]benzoic acid (PubChem CID 1345035) has the molecular formula C22H20N2O4S2 and a molecular weight of 440.55 g/mol. Its IUPAC name is 2-[4-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]benzoic acid.

Molecular Properties

Compound Name2-[4-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]benzoic acid
PubChem CID1345035
Molecular FormulaC22H20N2O4S2
Molecular Weight440.55 g/mol
Exact Mass440.09
IUPAC Name2-[4-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]benzoic acid
SMILESCc1ccc(/C=C2\SC(=S)N(CCCC(=O)Nc3ccccc3C(=O)O)C2=O)cc1
InChIInChI=1S/C22H20N2O4S2/c1-14-8-10-15(11-9-14)13-18-20(26)24(22(29)30-18)12-4-7-19(25)23-17-6-3-2-5-16(17)21(27)28/h2-3,5-6,8-11,13H,4,7,12H2,1H3,(H,23,25)(H,27,28)/b18-13-
InChIKeyXFRKEEAWXJEAFP-AQTBWJFISA-N
XLogP4.31
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 54.31
H-Bond Donors ≤ 52
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

N-(p-Amylcinnamoyl)anthranilic acid
CID 5353376
Benzoic acid, 2,2'-[1,4-phenylenebis(carbonylimino)]bis-
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2-(N-Benzylacetamido)benzoic acid
CID 2311628
3-({3-[(5Z)-5-(4-chlorobenzylidene)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]propanoyl}amino)benzoic acid
CID 1587154
N-(o-Carboxyphenyl)-2-oxo-1-phenyl-4-pyrrolidinecarboxamide
CID 217791
2-[Methyl(3-phenylpropanoyl)amino]benzoic acid
CID 10540941
2-((2-Carbamoylsulfanylacetyl)amino)benzoic acid
CID 224665
2-({[(4-Methylbenzyl)thio]acetyl}amino)benzoic acid
CID 976396
4-{[3-(2-Anilino-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl}benzoic acid
CID 1810599
2-[2-(2-Oxo-benzothiazol-3-yl)-acetylamino]-benzoic acid
CID 650227
2-{[3-(Acetylamino)benzoyl]amino}benzoic acid
CID 869636
3-[4-(5-Benzylidene-4-oxo-2-thioxo-thiazolidin-3-yl)-butyrylamino]-benzoic acid
CID 1205881

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]benzoic acid?
The IUPAC name of 2-[4-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]benzoic acid (CID 1345035) is 2-[4-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]benzoic acid.
What is the SMILES notation for 2-[4-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]benzoic acid?
The canonical SMILES for 2-[4-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]benzoic acid is Cc1ccc(/C=C2\SC(=S)N(CCCC(=O)Nc3ccccc3C(=O)O)C2=O)cc1.
What is the InChIKey of 2-[4-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]benzoic acid?
The InChIKey is XFRKEEAWXJEAFP-AQTBWJFISA-N. The full InChI is InChI=1S/C22H20N2O4S2/c1-14-8-10-15(11-9-14)13-18-20(26)24(22(29)30-18)12-4-7-19(25)23-17-6-3-2-5-16(17)21(27)28/h2-3,5-6,8-11,13H,4,7,12H2,1H3,(H,23,25)(H,27,28)/b18-13-.
What are the key properties of 2-[4-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]benzoic acid?
2-[4-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]benzoic acid has a molecular weight of 440.55 g/mol, XLogP of 4.31, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]benzoic acid is sourced from PubChem (CID 1345035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).