3-[4-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]benzoic acid

C21H18N2O4S2 — CID 1205881

IUPAC3-[4-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]benzoic acid
SMILESO=C(CCCN1C(=O)/C(=C\c2ccccc2)SC1=S)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C21H18N2O4S2/c24-18(22-16-9-4-8-15(13-16)20(26)27)10-5-11-23-19(25)17(29-21(23)28)12-14-6-2-1-3-7-14/h1-4,6-9,12-13H,5,10-11H2,(H,22,24)(H,26,27)/b17-12+
InChIKeyJTZGYFSJKDLGJM-SFQUDFHCSA-N
MW426.52 g/mol
LogP4.00
Rot. Bonds7

About 3-[4-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]benzoic acid

3-[4-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]benzoic acid (PubChem CID 1205881) has the molecular formula C21H18N2O4S2 and a molecular weight of 426.52 g/mol. Its IUPAC name is 3-[4-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]benzoic acid.

Molecular Properties

Compound Name3-[4-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]benzoic acid
PubChem CID1205881
Molecular FormulaC21H18N2O4S2
Molecular Weight426.52 g/mol
Exact Mass426.07
IUPAC Name3-[4-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]benzoic acid
SMILESO=C(CCCN1C(=O)/C(=C\c2ccccc2)SC1=S)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C21H18N2O4S2/c24-18(22-16-9-4-8-15(13-16)20(26)27)10-5-11-23-19(25)17(29-21(23)28)12-14-6-2-1-3-7-14/h1-4,6-9,12-13H,5,10-11H2,(H,22,24)(H,26,27)/b17-12+
InChIKeyJTZGYFSJKDLGJM-SFQUDFHCSA-N
XLogP4.00
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 54.00
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

CFTR(inh)-172
CID 504670
5-((4-Carboxyphenyl)methylene)-2-thioxo-3-((3-trifluoromethyl)phenyl-4-thiazolidinone
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3-(2-Oxopyrrolidin-1-yl)benzoic acid
CID 3240794
3-(4-Oxo-2-thioxothiazolidin-3-yl)benzoic acid
CID 302889
3-(Benzoylamino)benzoic acid
CID 256617
3-({3-[(5Z)-5-(4-chlorobenzylidene)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]propanoyl}amino)benzoic acid
CID 1587154
3-(2-(4-Oxo-2-(piperidin-1-yl)-4,5-dihydro-1,3-thiazol-5-yl)acetamido)benzoic acid
CID 2999097
3-[(1-Methyl-6-Oxidanylidene-Pyridin-3-Yl)carbonylamino]benzoic Acid
CID 122362337
4-{[3-(2-Anilino-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl}benzoic acid
CID 1810599
3-[[2-(Benzylamino)-2-oxoacetyl]amino]benzoic acid
CID 1883477
(E)-3-(2-(4-oxo-5-(thiophen-2-ylmethylene)-2-thioxothiazolidin-3-yl)acetamido)benzoic acid
CID 2067498
3-[[(E)-3-phenylprop-2-enoyl]amino]benzoic acid
CID 764129

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]benzoic acid?
The IUPAC name of 3-[4-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]benzoic acid (CID 1205881) is 3-[4-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]benzoic acid.
What is the SMILES notation for 3-[4-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]benzoic acid?
The canonical SMILES for 3-[4-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]benzoic acid is O=C(CCCN1C(=O)/C(=C\c2ccccc2)SC1=S)Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[4-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]benzoic acid?
The InChIKey is JTZGYFSJKDLGJM-SFQUDFHCSA-N. The full InChI is InChI=1S/C21H18N2O4S2/c24-18(22-16-9-4-8-15(13-16)20(26)27)10-5-11-23-19(25)17(29-21(23)28)12-14-6-2-1-3-7-14/h1-4,6-9,12-13H,5,10-11H2,(H,22,24)(H,26,27)/b17-12+.
What are the key properties of 3-[4-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]benzoic acid?
3-[4-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]benzoic acid has a molecular weight of 426.52 g/mol, XLogP of 4.00, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]benzoic acid is sourced from PubChem (CID 1205881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).