4-[[(5R)-5-(4-methoxycarbonylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid

C19H16N2O6S — CID 7162225

IUPAC4-[[(5R)-5-(4-methoxycarbonylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid
SMILESCOC(=O)c1ccc(N[C@@H]2SC(=O)N(Cc3ccc(C(=O)O)cc3)C2=O)cc1
InChIInChI=1S/C19H16N2O6S/c1-27-18(25)13-6-8-14(9-7-13)20-15-16(22)21(19(26)28-15)10-11-2-4-12(5-3-11)17(23)24/h2-9,15,20H,10H2,1H3,(H,23,24)/t15-/m1/s1
InChIKeyMZEAFMIIERKYMQ-OAHLLOKOSA-N
MW400.41 g/mol
LogP2.81
Rot. Bonds6

About 4-[[(5R)-5-(4-methoxycarbonylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid

4-[[(5R)-5-(4-methoxycarbonylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid (PubChem CID 7162225) has the molecular formula C19H16N2O6S and a molecular weight of 400.41 g/mol. Its IUPAC name is 4-[[(5R)-5-(4-methoxycarbonylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(5R)-5-(4-methoxycarbonylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid
PubChem CID7162225
Molecular FormulaC19H16N2O6S
Molecular Weight400.41 g/mol
Exact Mass400.07
IUPAC Name4-[[(5R)-5-(4-methoxycarbonylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid
SMILESCOC(=O)c1ccc(N[C@@H]2SC(=O)N(Cc3ccc(C(=O)O)cc3)C2=O)cc1
InChIInChI=1S/C19H16N2O6S/c1-27-18(25)13-6-8-14(9-7-13)20-15-16(22)21(19(26)28-15)10-11-2-4-12(5-3-11)17(23)24/h2-9,15,20H,10H2,1H3,(H,23,24)/t15-/m1/s1
InChIKeyMZEAFMIIERKYMQ-OAHLLOKOSA-N
XLogP2.81
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.41
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

4-[[(5S)-3-[(4-ethoxycarbonylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoic acid
CID 7345760
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-[[(5R)-3-[(4-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoate
CID 51566662
methyl 3-[(5-anilino-2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzoate
CID 3809599
methyl 3-[[5-(4-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate
CID 3407956
N-[4-[(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-yl)amino]phenyl]acetamide
CID 4736011
methyl 2-[(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-yl)amino]benzoate
CID 4736005
(5S)-5-anilino-3-[(4-bromophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 7341549
5-anilino-3-[(4-bromophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 4728939
2-[[3-[(3-methoxycarbonylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoic acid
CID 4891450
methyl 4-[(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]benzoate
CID 114512769

Frequently Asked Questions

What is the IUPAC name of 4-[[(5R)-5-(4-methoxycarbonylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid?
The IUPAC name of 4-[[(5R)-5-(4-methoxycarbonylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid (CID 7162225) is 4-[[(5R)-5-(4-methoxycarbonylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[(5R)-5-(4-methoxycarbonylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[(5R)-5-(4-methoxycarbonylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid is COC(=O)c1ccc(N[C@@H]2SC(=O)N(Cc3ccc(C(=O)O)cc3)C2=O)cc1.
What is the InChIKey of 4-[[(5R)-5-(4-methoxycarbonylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid?
The InChIKey is MZEAFMIIERKYMQ-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H16N2O6S/c1-27-18(25)13-6-8-14(9-7-13)20-15-16(22)21(19(26)28-15)10-11-2-4-12(5-3-11)17(23)24/h2-9,15,20H,10H2,1H3,(H,23,24)/t15-/m1/s1.
What are the key properties of 4-[[(5R)-5-(4-methoxycarbonylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid?
4-[[(5R)-5-(4-methoxycarbonylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid has a molecular weight of 400.41 g/mol, XLogP of 2.81, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5R)-5-(4-methoxycarbonylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid is sourced from PubChem (CID 7162225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).