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

C19H16N2O6S — CID 4891450

IUPAC2-[[3-[(3-methoxycarbonylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoic acid
SMILESCOC(=O)c1cccc(CN2C(=O)SC(Nc3ccccc3C(=O)O)C2=O)c1
InChIInChI=1S/C19H16N2O6S/c1-27-18(25)12-6-4-5-11(9-12)10-21-16(22)15(28-19(21)26)20-14-8-3-2-7-13(14)17(23)24/h2-9,15,20H,10H2,1H3,(H,23,24)
InChIKeyGDRZUXDTOAEAER-UHFFFAOYSA-N
MW400.41 g/mol
LogP2.81
Rot. Bonds6

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

2-[[3-[(3-methoxycarbonylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoic acid (PubChem CID 4891450) has the molecular formula C19H16N2O6S and a molecular weight of 400.41 g/mol. Its IUPAC name is 2-[[3-[(3-methoxycarbonylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[3-[(3-methoxycarbonylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoic acid
PubChem CID4891450
Molecular FormulaC19H16N2O6S
Molecular Weight400.41 g/mol
Exact Mass400.07
IUPAC Name2-[[3-[(3-methoxycarbonylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoic acid
SMILESCOC(=O)c1cccc(CN2C(=O)SC(Nc3ccccc3C(=O)O)C2=O)c1
InChIInChI=1S/C19H16N2O6S/c1-27-18(25)12-6-4-5-11(9-12)10-21-16(22)15(28-19(21)26)20-14-8-3-2-7-13(14)17(23)24/h2-9,15,20H,10H2,1H3,(H,23,24)
InChIKeyGDRZUXDTOAEAER-UHFFFAOYSA-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'}

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Related Compounds

methyl 3-[(5-anilino-2,4-dioxo-1,3-thiazolidin-3-yl)methyl]benzoate
CID 3809599
methyl 2-[(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-yl)amino]benzoate
CID 4736005
methyl 3-[[5-(4-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate
CID 3407956
3-[[(5S)-5-(naphthalen-1-ylamino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate
CID 6975260
2-[[(5S)-3-(2-chloroethyl)-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoic acid
CID 42416046
4-[[(5R)-5-(4-methoxycarbonylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoic acid
CID 7162225
methyl 2-[[(5S)-2,4-dioxo-3-phenyl-1,3-thiazolidin-5-yl]amino]benzoate
CID 2001632
methyl 4-[[5-(4-methoxyanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate
CID 6484317
4-[[(5S)-5-(2-methylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate
CID 7162204
4-[[(5S)-5-(4-methoxycarbonylanilino)-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzoate
CID 7162222
N-[4-[(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-yl)amino]phenyl]acetamide
CID 4736011
methyl 3-(phenoxazin-10-ylmethyl)benzoate
CID 19024789

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(3-methoxycarbonylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoic acid?
The IUPAC name of 2-[[3-[(3-methoxycarbonylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoic acid (CID 4891450) is 2-[[3-[(3-methoxycarbonylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoic acid.
What is the SMILES notation for 2-[[3-[(3-methoxycarbonylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoic acid?
The canonical SMILES for 2-[[3-[(3-methoxycarbonylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoic acid is COC(=O)c1cccc(CN2C(=O)SC(Nc3ccccc3C(=O)O)C2=O)c1.
What is the InChIKey of 2-[[3-[(3-methoxycarbonylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoic acid?
The InChIKey is GDRZUXDTOAEAER-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O6S/c1-27-18(25)12-6-4-5-11(9-12)10-21-16(22)15(28-19(21)26)20-14-8-3-2-7-13(14)17(23)24/h2-9,15,20H,10H2,1H3,(H,23,24).
What are the key properties of 2-[[3-[(3-methoxycarbonylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoic acid?
2-[[3-[(3-methoxycarbonylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-yl]amino]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 2-[[3-[(3-methoxycarbonylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-yl]amino]benzoic acid is sourced from PubChem (CID 4891450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).