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

C21H29N5O11S2 — CID 11114605

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

2-[2-[2-[2-[bis(carboxymethyl)amino]ethoxy]ethoxy]ethyl-[2-oxo-2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)amino]ethyl]amino]acetic acid (PubChem CID 11114605) has the molecular formula C21H29N5O11S2 and a molecular weight of 591.62 g/mol. Its IUPAC name is 2-[2-[2-[2-[bis(carboxymethyl)amino]ethoxy]ethoxy]ethyl-[2-oxo-2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)amino]ethyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[2-[2-[bis(carboxymethyl)amino]ethoxy]ethoxy]ethyl-[2-oxo-2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)amino]ethyl]amino]acetic acid
• PubChem CID: 11114605
• Molecular Formula: C21H29N5O11S2
• Molecular Weight: 591.62 g/mol
• Exact Mass: 591.13
• IUPAC Name: 2-[2-[2-[2-[bis(carboxymethyl)amino]ethoxy]ethoxy]ethyl-[2-oxo-2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)amino]ethyl]amino]acetic acid
• SMILES: NS(=O)(=O)c1nc2ccc(NC(=O)CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O)cc2s1
• InChI: InChI=1S/C21H29N5O11S2/c22-39(34,35)21-24-15-2-1-14(9-16(15)38-21)23-17(27)10-25(11-18(28)29)3-5-36-7-8-37-6-4-26(12-19(30)31)13-20(32)33/h1-2,9H,3-8,10-13H2,(H,23,27)(H,28,29)(H,30,31)(H,32,33)(H2,22,34,35)
• InChIKey: IMIUBDGXYBCWQZ-UHFFFAOYSA-N
• XLogP: -1.23
• TPSA: 238.99 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.62
LogP ≤ 5	-1.23
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[2-[2-[2-[bis(carboxymethyl)amino]ethoxy]ethoxy]ethyl-[2-oxo-2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)amino]ethyl]amino]acetic acid (CID 11114605) is 2-[2-[2-[2-[bis(carboxymethyl)amino]ethoxy]ethoxy]ethyl-[2-oxo-2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)amino]ethyl]amino]acetic acid.

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

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

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

The InChIKey is IMIUBDGXYBCWQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O11S2/c22-39(34,35)21-24-15-2-1-14(9-16(15)38-21)23-17(27)10-25(11-18(28)29)3-5-36-7-8-37-6-4-26(12-19(30)31)13-20(32)33/h1-2,9H,3-8,10-13H2,(H,23,27)(H,28,29)(H,30,31)(H,32,33)(H2,22,34,35).

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

2-[2-[2-[2-[bis(carboxymethyl)amino]ethoxy]ethoxy]ethyl-[2-oxo-2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)amino]ethyl]amino]acetic acid has a molecular weight of 591.62 g/mol, XLogP of -1.23, 19 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[2-[bis(carboxymethyl)amino]ethoxy]ethoxy]ethyl-[2-oxo-2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)amino]ethyl]amino]acetic acid is sourced from PubChem (CID 11114605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).