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

C17H20N4O10S2 — CID 11081678

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

2-[carboxymethyl-[2-[carboxymethyl-[2-oxo-2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl]amino]ethyl]amino]acetic acid (PubChem CID 11081678) has the molecular formula C17H20N4O10S2 and a molecular weight of 504.50 g/mol. Its IUPAC name is 2-[carboxymethyl-[2-[carboxymethyl-[2-oxo-2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl]amino]ethyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[carboxymethyl-[2-[carboxymethyl-[2-oxo-2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl]amino]ethyl]amino]acetic acid
• PubChem CID: 11081678
• Molecular Formula: C17H20N4O10S2
• Molecular Weight: 504.50 g/mol
• Exact Mass: 504.06
• IUPAC Name: 2-[carboxymethyl-[2-[carboxymethyl-[2-oxo-2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl]amino]ethyl]amino]acetic acid
• SMILES: NS(=O)(=O)c1nc2ccc(OC(=O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)cc2s1
• InChI: InChI=1S/C17H20N4O10S2/c18-33(29,30)17-19-11-2-1-10(5-12(11)32-17)31-16(28)9-21(8-15(26)27)4-3-20(6-13(22)23)7-14(24)25/h1-2,5H,3-4,6-9H2,(H,22,23)(H,24,25)(H,26,27)(H2,18,29,30)
• InChIKey: XRYIGRCTVWSVLX-UHFFFAOYSA-N
• XLogP: -1.29
• TPSA: 217.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.50
LogP ≤ 5	-1.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[carboxymethyl-[2-[carboxymethyl-[2-oxo-2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl]amino]ethyl]amino]acetic acid (CID 11081678) is 2-[carboxymethyl-[2-[carboxymethyl-[2-oxo-2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl]amino]ethyl]amino]acetic acid.

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

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

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

The InChIKey is XRYIGRCTVWSVLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O10S2/c18-33(29,30)17-19-11-2-1-10(5-12(11)32-17)31-16(28)9-21(8-15(26)27)4-3-20(6-13(22)23)7-14(24)25/h1-2,5H,3-4,6-9H2,(H,22,23)(H,24,25)(H,26,27)(H2,18,29,30).

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

2-[carboxymethyl-[2-[carboxymethyl-[2-oxo-2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl]amino]ethyl]amino]acetic acid has a molecular weight of 504.50 g/mol, XLogP of -1.29, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[carboxymethyl-[2-[carboxymethyl-[2-oxo-2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl]amino]ethyl]amino]acetic acid is sourced from PubChem (CID 11081678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).