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

C17H21N5O9S2 — CID 11060209

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

2-[2-[bis(carboxymethyl)amino]ethyl-[2-oxo-2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)amino]ethyl]amino]acetic acid (PubChem CID 11060209) has the molecular formula C17H21N5O9S2 and a molecular weight of 503.52 g/mol. Its IUPAC name is 2-[2-[bis(carboxymethyl)amino]ethyl-[2-oxo-2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)amino]ethyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[bis(carboxymethyl)amino]ethyl-[2-oxo-2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)amino]ethyl]amino]acetic acid
• PubChem CID: 11060209
• Molecular Formula: C17H21N5O9S2
• Molecular Weight: 503.52 g/mol
• Exact Mass: 503.08
• IUPAC Name: 2-[2-[bis(carboxymethyl)amino]ethyl-[2-oxo-2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)amino]ethyl]amino]acetic acid
• SMILES: NS(=O)(=O)c1nc2ccc(NC(=O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)cc2s1
• InChI: InChI=1S/C17H21N5O9S2/c18-33(30,31)17-20-11-2-1-10(5-12(11)32-17)19-13(23)6-21(7-14(24)25)3-4-22(8-15(26)27)9-16(28)29/h1-2,5H,3-4,6-9H2,(H,19,23)(H,24,25)(H,26,27)(H,28,29)(H2,18,30,31)
• InChIKey: QLAINDQUPRIUQD-UHFFFAOYSA-N
• XLogP: -1.26
• TPSA: 220.53 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.52
LogP ≤ 5	-1.26
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-oxo-2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)amino]ethyl]amino]acetic acid?

The IUPAC name of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-oxo-2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)amino]ethyl]amino]acetic acid (CID 11060209) is 2-[2-[bis(carboxymethyl)amino]ethyl-[2-oxo-2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)amino]ethyl]amino]acetic acid.

What is the SMILES notation for 2-[2-[bis(carboxymethyl)amino]ethyl-[2-oxo-2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)amino]ethyl]amino]acetic acid?

The canonical SMILES for 2-[2-[bis(carboxymethyl)amino]ethyl-[2-oxo-2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)amino]ethyl]amino]acetic acid is NS(=O)(=O)c1nc2ccc(NC(=O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)cc2s1.

What is the InChIKey of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-oxo-2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)amino]ethyl]amino]acetic acid?

The InChIKey is QLAINDQUPRIUQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O9S2/c18-33(30,31)17-20-11-2-1-10(5-12(11)32-17)19-13(23)6-21(7-14(24)25)3-4-22(8-15(26)27)9-16(28)29/h1-2,5H,3-4,6-9H2,(H,19,23)(H,24,25)(H,26,27)(H,28,29)(H2,18,30,31).

What are the key properties of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-oxo-2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)amino]ethyl]amino]acetic acid?

2-[2-[bis(carboxymethyl)amino]ethyl-[2-oxo-2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)amino]ethyl]amino]acetic acid has a molecular weight of 503.52 g/mol, XLogP of -1.26, 13 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[bis(carboxymethyl)amino]ethyl-[2-oxo-2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)amino]ethyl]amino]acetic acid is sourced from PubChem (CID 11060209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).