2-[amino-[(Z)-2-amino-3-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]prop-1-enyl]amino]acetic acid

C12H15N5O5S2 — CID 145491252

About 2-[amino-[(Z)-2-amino-3-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]prop-1-enyl]amino]acetic acid

2-[amino-[(Z)-2-amino-3-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]prop-1-enyl]amino]acetic acid (PubChem CID 145491252) has the molecular formula C12H15N5O5S2 and a molecular weight of 373.42 g/mol. Its IUPAC name is 2-[amino-[(Z)-2-amino-3-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]prop-1-enyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[amino-[(Z)-2-amino-3-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]prop-1-enyl]amino]acetic acid
• PubChem CID: 145491252
• Molecular Formula: C12H15N5O5S2
• Molecular Weight: 373.42 g/mol
• Exact Mass: 373.05
• IUPAC Name: 2-[amino-[(Z)-2-amino-3-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]prop-1-enyl]amino]acetic acid
• SMILES: N/C(=C\N(N)CC(=O)O)COc1ccc2nc(S(N)(=O)=O)sc2c1
• InChI: InChI=1S/C12H15N5O5S2/c13-7(4-17(14)5-11(18)19)6-22-8-1-2-9-10(3-8)23-12(16-9)24(15,20)21/h1-4H,5-6,13-14H2,(H,18,19)(H2,15,20,21)/b7-4-
• InChIKey: VWROCDRJDJQTDB-DAXSKMNVSA-N
• XLogP: -0.62
• TPSA: 174.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	373.42
LogP ≤ 5	-0.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[amino-[(Z)-2-amino-3-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]prop-1-enyl]amino]acetic acid (CID 145491252) is 2-[amino-[(Z)-2-amino-3-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]prop-1-enyl]amino]acetic acid.

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

The canonical SMILES for 2-[amino-[(Z)-2-amino-3-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]prop-1-enyl]amino]acetic acid is N/C(=C\N(N)CC(=O)O)COc1ccc2nc(S(N)(=O)=O)sc2c1.

What is the InChIKey of 2-[amino-[(Z)-2-amino-3-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]prop-1-enyl]amino]acetic acid?

The InChIKey is VWROCDRJDJQTDB-DAXSKMNVSA-N. The full InChI is InChI=1S/C12H15N5O5S2/c13-7(4-17(14)5-11(18)19)6-22-8-1-2-9-10(3-8)23-12(16-9)24(15,20)21/h1-4H,5-6,13-14H2,(H,18,19)(H2,15,20,21)/b7-4-.

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

2-[amino-[(Z)-2-amino-3-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]prop-1-enyl]amino]acetic acid has a molecular weight of 373.42 g/mol, XLogP of -0.62, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[amino-[(Z)-2-amino-3-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]prop-1-enyl]amino]acetic acid is sourced from PubChem (CID 145491252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).