3-[[2-(3-methyl-2-methylimino-4-oxo-1,3-thiazolidin-5-yl)acetyl]amino]benzoic acid

C14H15N3O4S — CID 2937424

IUPAC3-[[2-(3-methyl-2-methylimino-4-oxo-1,3-thiazolidin-5-yl)acetyl]amino]benzoic acid
SMILESC/N=C1/SC(CC(=O)Nc2cccc(C(=O)O)c2)C(=O)N1C
InChIInChI=1S/C14H15N3O4S/c1-15-14-17(2)12(19)10(22-14)7-11(18)16-9-5-3-4-8(6-9)13(20)21/h3-6,10H,7H2,1-2H3,(H,16,18)(H,20,21)/b15-14+
InChIKeyBLYIEBDUBABEFW-CCEZHUSRSA-N
MW321.36 g/mol
LogP1.27
Rot. Bonds4

About 3-[[2-(3-methyl-2-methylimino-4-oxo-1,3-thiazolidin-5-yl)acetyl]amino]benzoic acid

3-[[2-(3-methyl-2-methylimino-4-oxo-1,3-thiazolidin-5-yl)acetyl]amino]benzoic acid (PubChem CID 2937424) has the molecular formula C14H15N3O4S and a molecular weight of 321.36 g/mol. Its IUPAC name is 3-[[2-(3-methyl-2-methylimino-4-oxo-1,3-thiazolidin-5-yl)acetyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[2-(3-methyl-2-methylimino-4-oxo-1,3-thiazolidin-5-yl)acetyl]amino]benzoic acid
PubChem CID2937424
Molecular FormulaC14H15N3O4S
Molecular Weight321.36 g/mol
Exact Mass321.08
IUPAC Name3-[[2-(3-methyl-2-methylimino-4-oxo-1,3-thiazolidin-5-yl)acetyl]amino]benzoic acid
SMILESC/N=C1/SC(CC(=O)Nc2cccc(C(=O)O)c2)C(=O)N1C
InChIInChI=1S/C14H15N3O4S/c1-15-14-17(2)12(19)10(22-14)7-11(18)16-9-5-3-4-8(6-9)13(20)21/h3-6,10H,7H2,1-2H3,(H,16,18)(H,20,21)/b15-14+
InChIKeyBLYIEBDUBABEFW-CCEZHUSRSA-N
XLogP1.27
TPSA99.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3-methyl-2-methylimino-4-oxo-1,3-thiazolidin-5-yl)acetyl]amino]benzoic acid?
The IUPAC name of 3-[[2-(3-methyl-2-methylimino-4-oxo-1,3-thiazolidin-5-yl)acetyl]amino]benzoic acid (CID 2937424) is 3-[[2-(3-methyl-2-methylimino-4-oxo-1,3-thiazolidin-5-yl)acetyl]amino]benzoic acid.
What is the SMILES notation for 3-[[2-(3-methyl-2-methylimino-4-oxo-1,3-thiazolidin-5-yl)acetyl]amino]benzoic acid?
The canonical SMILES for 3-[[2-(3-methyl-2-methylimino-4-oxo-1,3-thiazolidin-5-yl)acetyl]amino]benzoic acid is C/N=C1/SC(CC(=O)Nc2cccc(C(=O)O)c2)C(=O)N1C.
What is the InChIKey of 3-[[2-(3-methyl-2-methylimino-4-oxo-1,3-thiazolidin-5-yl)acetyl]amino]benzoic acid?
The InChIKey is BLYIEBDUBABEFW-CCEZHUSRSA-N. The full InChI is InChI=1S/C14H15N3O4S/c1-15-14-17(2)12(19)10(22-14)7-11(18)16-9-5-3-4-8(6-9)13(20)21/h3-6,10H,7H2,1-2H3,(H,16,18)(H,20,21)/b15-14+.
What are the key properties of 3-[[2-(3-methyl-2-methylimino-4-oxo-1,3-thiazolidin-5-yl)acetyl]amino]benzoic acid?
3-[[2-(3-methyl-2-methylimino-4-oxo-1,3-thiazolidin-5-yl)acetyl]amino]benzoic acid has a molecular weight of 321.36 g/mol, XLogP of 1.27, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(3-methyl-2-methylimino-4-oxo-1,3-thiazolidin-5-yl)acetyl]amino]benzoic acid is sourced from PubChem (CID 2937424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).