2-[carboxymethyl-[2-oxo-2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)amino]ethyl]amino]acetic acid

C13H14N4O7S2 — CID 11729108

IUPAC2-[carboxymethyl-[2-oxo-2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)amino]ethyl]amino]acetic acid
SMILESNS(=O)(=O)c1nc2ccc(NC(=O)CN(CC(=O)O)CC(=O)O)cc2s1
InChIInChI=1S/C13H14N4O7S2/c14-26(23,24)13-16-8-2-1-7(3-9(8)25-13)15-10(18)4-17(5-11(19)20)6-12(21)22/h1-3H,4-6H2,(H,15,18)(H,19,20)(H,21,22)(H2,14,23,24)
InChIKeyJRBRWFNCUIDSLH-UHFFFAOYSA-N
MW402.41 g/mol
LogP-0.65
Rot. Bonds8

About 2-[carboxymethyl-[2-oxo-2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)amino]ethyl]amino]acetic acid

2-[carboxymethyl-[2-oxo-2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)amino]ethyl]amino]acetic acid (PubChem CID 11729108) has the molecular formula C13H14N4O7S2 and a molecular weight of 402.41 g/mol. Its IUPAC name is 2-[carboxymethyl-[2-oxo-2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)amino]ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[carboxymethyl-[2-oxo-2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)amino]ethyl]amino]acetic acid
PubChem CID11729108
Molecular FormulaC13H14N4O7S2
Molecular Weight402.41 g/mol
Exact Mass402.03
IUPAC Name2-[carboxymethyl-[2-oxo-2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)amino]ethyl]amino]acetic acid
SMILESNS(=O)(=O)c1nc2ccc(NC(=O)CN(CC(=O)O)CC(=O)O)cc2s1
InChIInChI=1S/C13H14N4O7S2/c14-26(23,24)13-16-8-2-1-7(3-9(8)25-13)15-10(18)4-17(5-11(19)20)6-12(21)22/h1-3H,4-6H2,(H,15,18)(H,19,20)(H,21,22)(H2,14,23,24)
InChIKeyJRBRWFNCUIDSLH-UHFFFAOYSA-N
XLogP-0.65
TPSA179.99 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.41
LogP ≤ 5-0.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-[carboxymethyl-[2-oxo-2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)amino]ethyl]amino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[carboxymethyl-[2-oxo-2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)amino]ethyl]amino]acetic acid?
The IUPAC name of 2-[carboxymethyl-[2-oxo-2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)amino]ethyl]amino]acetic acid (CID 11729108) is 2-[carboxymethyl-[2-oxo-2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)amino]ethyl]amino]acetic acid.
What is the SMILES notation for 2-[carboxymethyl-[2-oxo-2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)amino]ethyl]amino]acetic acid?
The canonical SMILES for 2-[carboxymethyl-[2-oxo-2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)amino]ethyl]amino]acetic acid is NS(=O)(=O)c1nc2ccc(NC(=O)CN(CC(=O)O)CC(=O)O)cc2s1.
What is the InChIKey of 2-[carboxymethyl-[2-oxo-2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)amino]ethyl]amino]acetic acid?
The InChIKey is JRBRWFNCUIDSLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O7S2/c14-26(23,24)13-16-8-2-1-7(3-9(8)25-13)15-10(18)4-17(5-11(19)20)6-12(21)22/h1-3H,4-6H2,(H,15,18)(H,19,20)(H,21,22)(H2,14,23,24).
What are the key properties of 2-[carboxymethyl-[2-oxo-2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)amino]ethyl]amino]acetic acid?
2-[carboxymethyl-[2-oxo-2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)amino]ethyl]amino]acetic acid has a molecular weight of 402.41 g/mol, XLogP of -0.65, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxymethyl-[2-oxo-2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)amino]ethyl]amino]acetic acid is sourced from PubChem (CID 11729108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).