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

C22H20N2O5S2 — CID 6201879

IUPAC4-[4-[(5Z)-5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]benzoic acid
SMILESCOc1cccc(/C=C2\SC(=S)N(CCCC(=O)Nc3ccc(C(=O)O)cc3)C2=O)c1
InChIInChI=1S/C22H20N2O5S2/c1-29-17-5-2-4-14(12-17)13-18-20(26)24(22(30)31-18)11-3-6-19(25)23-16-9-7-15(8-10-16)21(27)28/h2,4-5,7-10,12-13H,3,6,11H2,1H3,(H,23,25)(H,27,28)/b18-13-
InChIKeyLABBEOKSKNCITN-AQTBWJFISA-N
MW456.55 g/mol
LogP4.01
Rot. Bonds8

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

4-[4-[(5Z)-5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]benzoic acid (PubChem CID 6201879) has the molecular formula C22H20N2O5S2 and a molecular weight of 456.55 g/mol. Its IUPAC name is 4-[4-[(5Z)-5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]benzoic acid.

Molecular Properties

Compound Name4-[4-[(5Z)-5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]benzoic acid
PubChem CID6201879
Molecular FormulaC22H20N2O5S2
Molecular Weight456.55 g/mol
Exact Mass456.08
IUPAC Name4-[4-[(5Z)-5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]benzoic acid
SMILESCOc1cccc(/C=C2\SC(=S)N(CCCC(=O)Nc3ccc(C(=O)O)cc3)C2=O)c1
InChIInChI=1S/C22H20N2O5S2/c1-29-17-5-2-4-14(12-17)13-18-20(26)24(22(30)31-18)11-3-6-19(25)23-16-9-7-15(8-10-16)21(27)28/h2,4-5,7-10,12-13H,3,6,11H2,1H3,(H,23,25)(H,27,28)/b18-13-
InChIKeyLABBEOKSKNCITN-AQTBWJFISA-N
XLogP4.01
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[4-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]benzoic acid
CID 2286812
3-({3-[(5Z)-5-(3,4-dimethoxybenzylidene)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]propanoyl}amino)benzoic acid
CID 1587117
4-[3-[(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid
CID 1587127
4-[(3-Methoxybenzoyl)amino]benzoic acid
CID 3240131
Methyl 4-[(3-methoxyphenyl)carbonylamino]benzoate
CID 743729
2-Hydroxy-4-(4-(5-(2-methyl-3-phenylprop-2-enylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanoylamino)benzoic acid
CID 2914104
4-[3-[(5E)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid
CID 1321801
4-[3-(5-Benzo[1,3]dioxol-5-ylmethylene-4-oxo-2-thioxo-thiazolidin-3-yl)-propionylamino]-benzoic acid
CID 1561096
2-({3-[(5Z)-5-(4-ethoxybenzylidene)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]propanoyl}amino)benzoic acid
CID 1580460
(E)-4-(3-(5-(4-ethoxybenzylidene)-4-oxo-2-thioxothiazolidin-3-yl)propanamido)benzoic acid
CID 1580466
3-(5-(2-methoxybenzylidene)-4-oxo-2-thioxothiazolidin-3-yl)-N-(3-hydroxyphenyl)propanamide
CID 1586004
(Z)-2-(3-(5-(4-methoxybenzylidene)-4-oxo-2-thioxothiazolidin-3-yl)propanamido)benzoic acid
CID 1732661

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(5Z)-5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]benzoic acid?
The IUPAC name of 4-[4-[(5Z)-5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]benzoic acid (CID 6201879) is 4-[4-[(5Z)-5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]benzoic acid.
What is the SMILES notation for 4-[4-[(5Z)-5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]benzoic acid?
The canonical SMILES for 4-[4-[(5Z)-5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]benzoic acid is COc1cccc(/C=C2\SC(=S)N(CCCC(=O)Nc3ccc(C(=O)O)cc3)C2=O)c1.
What is the InChIKey of 4-[4-[(5Z)-5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]benzoic acid?
The InChIKey is LABBEOKSKNCITN-AQTBWJFISA-N. The full InChI is InChI=1S/C22H20N2O5S2/c1-29-17-5-2-4-14(12-17)13-18-20(26)24(22(30)31-18)11-3-6-19(25)23-16-9-7-15(8-10-16)21(27)28/h2,4-5,7-10,12-13H,3,6,11H2,1H3,(H,23,25)(H,27,28)/b18-13-.
What are the key properties of 4-[4-[(5Z)-5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]benzoic acid?
4-[4-[(5Z)-5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]benzoic acid has a molecular weight of 456.55 g/mol, XLogP of 4.01, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(5Z)-5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]benzoic acid is sourced from PubChem (CID 6201879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).