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

C28H31N7O14S4 — CID 10996432

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

2-[bis[2-[carboxymethyl-[2-oxo-2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl]amino]ethyl]amino]acetic acid (PubChem CID 10996432) has the molecular formula C28H31N7O14S4 and a molecular weight of 817.86 g/mol. Its IUPAC name is 2-[bis[2-[carboxymethyl-[2-oxo-2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl]amino]ethyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[bis[2-[carboxymethyl-[2-oxo-2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl]amino]ethyl]amino]acetic acid
• PubChem CID: 10996432
• Molecular Formula: C28H31N7O14S4
• Molecular Weight: 817.86 g/mol
• Exact Mass: 817.08
• IUPAC Name: 2-[bis[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(CCN(CC(=O)O)CC(=O)Oc3ccc4nc(S(N)(=O)=O)sc4c3)CC(=O)O)CC(=O)O)cc2s1
• InChI: InChI=1S/C28H31N7O14S4/c29-52(44,45)27-31-18-3-1-16(9-20(18)50-27)48-25(42)14-34(12-23(38)39)7-5-33(11-22(36)37)6-8-35(13-24(40)41)15-26(43)49-17-2-4-19-21(10-17)51-28(32-19)53(30,46)47/h1-4,9-10H,5-8,11-15H2,(H,36,37)(H,38,39)(H,40,41)(H2,29,44,45)(H2,30,46,47)
• InChIKey: BWFWKLRLHQZLAB-UHFFFAOYSA-N
• XLogP: -1.13
• TPSA: 320.32 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 20
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	817.86
LogP ≤ 5	-1.13
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[bis[2-[carboxymethyl-[2-oxo-2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl]amino]ethyl]amino]acetic acid (CID 10996432) is 2-[bis[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-[bis[2-[carboxymethyl-[2-oxo-2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl]amino]ethyl]amino]acetic acid?

The canonical SMILES for 2-[bis[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(CCN(CC(=O)O)CC(=O)Oc3ccc4nc(S(N)(=O)=O)sc4c3)CC(=O)O)CC(=O)O)cc2s1.

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

The InChIKey is BWFWKLRLHQZLAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N7O14S4/c29-52(44,45)27-31-18-3-1-16(9-20(18)50-27)48-25(42)14-34(12-23(38)39)7-5-33(11-22(36)37)6-8-35(13-24(40)41)15-26(43)49-17-2-4-19-21(10-17)51-28(32-19)53(30,46)47/h1-4,9-10H,5-8,11-15H2,(H,36,37)(H,38,39)(H,40,41)(H2,29,44,45)(H2,30,46,47).

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

2-[bis[2-[carboxymethyl-[2-oxo-2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl]amino]ethyl]amino]acetic acid has a molecular weight of 817.86 g/mol, XLogP of -1.13, 20 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[bis[2-[carboxymethyl-[2-oxo-2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl]amino]ethyl]amino]acetic acid is sourced from PubChem (CID 10996432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).