4-[[(5S)-3-[(4-ethoxycarbonylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoic acid

C20H18N2O6S — CID 7345760

IUPAC4-[[(5S)-3-[(4-ethoxycarbonylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoic acid
SMILESCCOC(=O)c1ccc(CN2C(=O)S[C@H](Nc3ccc(C(=O)O)cc3)C2=O)cc1
InChIInChI=1S/C20H18N2O6S/c1-2-28-19(26)14-5-3-12(4-6-14)11-22-17(23)16(29-20(22)27)21-15-9-7-13(8-10-15)18(24)25/h3-10,16,21H,2,11H2,1H3,(H,24,25)/t16-/m0/s1
InChIKeySTCPRZPASCDOCC-INIZCTEOSA-N
MW414.44 g/mol
LogP3.20
Rot. Bonds7

About 4-[[(5S)-3-[(4-ethoxycarbonylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoic acid

4-[[(5S)-3-[(4-ethoxycarbonylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoic acid (PubChem CID 7345760) has the molecular formula C20H18N2O6S and a molecular weight of 414.44 g/mol. Its IUPAC name is 4-[[(5S)-3-[(4-ethoxycarbonylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(5S)-3-[(4-ethoxycarbonylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoic acid
PubChem CID7345760
Molecular FormulaC20H18N2O6S
Molecular Weight414.44 g/mol
Exact Mass414.09
IUPAC Name4-[[(5S)-3-[(4-ethoxycarbonylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoic acid
SMILESCCOC(=O)c1ccc(CN2C(=O)S[C@H](Nc3ccc(C(=O)O)cc3)C2=O)cc1
InChIInChI=1S/C20H18N2O6S/c1-2-28-19(26)14-5-3-12(4-6-14)11-22-17(23)16(29-20(22)27)21-15-9-7-13(8-10-15)18(24)25/h3-10,16,21H,2,11H2,1H3,(H,24,25)/t16-/m0/s1
InChIKeySTCPRZPASCDOCC-INIZCTEOSA-N
XLogP3.20
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.44
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze 4-[[(5S)-3-[(4-ethoxycarbonylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoic acid with MolForge

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Related Compounds

ethyl 4-[[(5R)-3-[(4-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoate
CID 51566662
4-[[(5R)-5-(4-methoxycarbonylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid
CID 7162225
4-[[(5S)-5-(4-methoxycarbonylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate
CID 7162222
methyl 4-[[5-(4-methoxyanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate
CID 6484317
ethyl 4-[(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-yl)amino]benzoate
CID 2850048
N-[4-[(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-yl)amino]phenyl]acetamide
CID 4736011
methyl 3-[[5-(4-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate
CID 3407956
methyl 3-[(5-anilino-2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzoate
CID 3809599
ethyl 4-[(2,4-dioxo-1,3-thiazolidin-5-yl)amino]benzoate
CID 3151731
(5S)-5-anilino-3-[(4-bromophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 7341549
4-[[(6S)-3-benzyl-2-(4-ethoxycarbonylphenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid
CID 98074666
4-[(4-ethoxycarbonylphenyl)carbamoylamino]benzoic acid
CID 69242497

Frequently Asked Questions

What is the IUPAC name of 4-[[(5S)-3-[(4-ethoxycarbonylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoic acid?
The IUPAC name of 4-[[(5S)-3-[(4-ethoxycarbonylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoic acid (CID 7345760) is 4-[[(5S)-3-[(4-ethoxycarbonylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[(5S)-3-[(4-ethoxycarbonylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoic acid?
The canonical SMILES for 4-[[(5S)-3-[(4-ethoxycarbonylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoic acid is CCOC(=O)c1ccc(CN2C(=O)S[C@H](Nc3ccc(C(=O)O)cc3)C2=O)cc1.
What is the InChIKey of 4-[[(5S)-3-[(4-ethoxycarbonylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoic acid?
The InChIKey is STCPRZPASCDOCC-INIZCTEOSA-N. The full InChI is InChI=1S/C20H18N2O6S/c1-2-28-19(26)14-5-3-12(4-6-14)11-22-17(23)16(29-20(22)27)21-15-9-7-13(8-10-15)18(24)25/h3-10,16,21H,2,11H2,1H3,(H,24,25)/t16-/m0/s1.
What are the key properties of 4-[[(5S)-3-[(4-ethoxycarbonylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoic acid?
4-[[(5S)-3-[(4-ethoxycarbonylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoic acid has a molecular weight of 414.44 g/mol, XLogP of 3.20, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5S)-3-[(4-ethoxycarbonylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoic acid is sourced from PubChem (CID 7345760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).