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

C13H17N5O5S2 — CID 10905170

IUPAC2-[2-[[2-oxo-2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)amino]ethyl]amino]ethylamino]acetic acid
SMILESNS(=O)(=O)c1nc2ccc(NC(=O)CNCCNCC(=O)O)cc2s1
InChIInChI=1S/C13H17N5O5S2/c14-25(22,23)13-18-9-2-1-8(5-10(9)24-13)17-11(19)6-15-3-4-16-7-12(20)21/h1-2,5,15-16H,3-4,6-7H2,(H,17,19)(H,20,21)(H2,14,22,23)
InChIKeyXWLKZMDKSFVNTQ-UHFFFAOYSA-N
MW387.44 g/mol
LogP-0.85
Rot. Bonds9

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

2-[2-[[2-oxo-2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)amino]ethyl]amino]ethylamino]acetic acid (PubChem CID 10905170) has the molecular formula C13H17N5O5S2 and a molecular weight of 387.44 g/mol. Its IUPAC name is 2-[2-[[2-oxo-2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)amino]ethyl]amino]ethylamino]acetic acid.

Molecular Properties

Compound Name2-[2-[[2-oxo-2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)amino]ethyl]amino]ethylamino]acetic acid
PubChem CID10905170
Molecular FormulaC13H17N5O5S2
Molecular Weight387.44 g/mol
Exact Mass387.07
IUPAC Name2-[2-[[2-oxo-2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)amino]ethyl]amino]ethylamino]acetic acid
SMILESNS(=O)(=O)c1nc2ccc(NC(=O)CNCCNCC(=O)O)cc2s1
InChIInChI=1S/C13H17N5O5S2/c14-25(22,23)13-18-9-2-1-8(5-10(9)24-13)17-11(19)6-15-3-4-16-7-12(20)21/h1-2,5,15-16H,3-4,6-7H2,(H,17,19)(H,20,21)(H2,14,22,23)
InChIKeyXWLKZMDKSFVNTQ-UHFFFAOYSA-N
XLogP-0.85
TPSA163.51 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 5-0.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-oxo-2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)amino]ethyl]amino]ethylamino]acetic acid?
The IUPAC name of 2-[2-[[2-oxo-2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)amino]ethyl]amino]ethylamino]acetic acid (CID 10905170) is 2-[2-[[2-oxo-2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)amino]ethyl]amino]ethylamino]acetic acid.
What is the SMILES notation for 2-[2-[[2-oxo-2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)amino]ethyl]amino]ethylamino]acetic acid?
The canonical SMILES for 2-[2-[[2-oxo-2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)amino]ethyl]amino]ethylamino]acetic acid is NS(=O)(=O)c1nc2ccc(NC(=O)CNCCNCC(=O)O)cc2s1.
What is the InChIKey of 2-[2-[[2-oxo-2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)amino]ethyl]amino]ethylamino]acetic acid?
The InChIKey is XWLKZMDKSFVNTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O5S2/c14-25(22,23)13-18-9-2-1-8(5-10(9)24-13)17-11(19)6-15-3-4-16-7-12(20)21/h1-2,5,15-16H,3-4,6-7H2,(H,17,19)(H,20,21)(H2,14,22,23).
What are the key properties of 2-[2-[[2-oxo-2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)amino]ethyl]amino]ethylamino]acetic acid?
2-[2-[[2-oxo-2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)amino]ethyl]amino]ethylamino]acetic acid has a molecular weight of 387.44 g/mol, XLogP of -0.85, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-oxo-2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)amino]ethyl]amino]ethylamino]acetic acid is sourced from PubChem (CID 10905170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).