3-(2-amino-1,3-benzothiazol-4-yl)-1-sulfamoylpyrrole-2-carboxylic acid

C12H10N4O4S2 — CID 153363651

IUPAC3-(2-amino-1,3-benzothiazol-4-yl)-1-sulfamoylpyrrole-2-carboxylic acid
SMILESNc1nc2c(-c3ccn(S(N)(=O)=O)c3C(=O)O)cccc2s1
InChIInChI=1S/C12H10N4O4S2/c13-12-15-9-6(2-1-3-8(9)21-12)7-4-5-16(22(14,19)20)10(7)11(17)18/h1-5H,(H2,13,15)(H,17,18)(H2,14,19,20)
InChIKeyVPUFPHLCQIGJMD-UHFFFAOYSA-N
MW338.37 g/mol
LogP1.10
Rot. Bonds3

About 3-(2-amino-1,3-benzothiazol-4-yl)-1-sulfamoylpyrrole-2-carboxylic acid

3-(2-amino-1,3-benzothiazol-4-yl)-1-sulfamoylpyrrole-2-carboxylic acid (PubChem CID 153363651) has the molecular formula C12H10N4O4S2 and a molecular weight of 338.37 g/mol. Its IUPAC name is 3-(2-amino-1,3-benzothiazol-4-yl)-1-sulfamoylpyrrole-2-carboxylic acid.

Molecular Properties

Compound Name3-(2-amino-1,3-benzothiazol-4-yl)-1-sulfamoylpyrrole-2-carboxylic acid
PubChem CID153363651
Molecular FormulaC12H10N4O4S2
Molecular Weight338.37 g/mol
Exact Mass338.01
IUPAC Name3-(2-amino-1,3-benzothiazol-4-yl)-1-sulfamoylpyrrole-2-carboxylic acid
SMILESNc1nc2c(-c3ccn(S(N)(=O)=O)c3C(=O)O)cccc2s1
InChIInChI=1S/C12H10N4O4S2/c13-12-15-9-6(2-1-3-8(9)21-12)7-4-5-16(22(14,19)20)10(7)11(17)18/h1-5H,(H2,13,15)(H,17,18)(H2,14,19,20)
InChIKeyVPUFPHLCQIGJMD-UHFFFAOYSA-N
XLogP1.10
TPSA141.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-1,3-benzothiazol-4-yl)-1-sulfamoylpyrrole-2-carboxylic acid?
The IUPAC name of 3-(2-amino-1,3-benzothiazol-4-yl)-1-sulfamoylpyrrole-2-carboxylic acid (CID 153363651) is 3-(2-amino-1,3-benzothiazol-4-yl)-1-sulfamoylpyrrole-2-carboxylic acid.
What is the SMILES notation for 3-(2-amino-1,3-benzothiazol-4-yl)-1-sulfamoylpyrrole-2-carboxylic acid?
The canonical SMILES for 3-(2-amino-1,3-benzothiazol-4-yl)-1-sulfamoylpyrrole-2-carboxylic acid is Nc1nc2c(-c3ccn(S(N)(=O)=O)c3C(=O)O)cccc2s1.
What is the InChIKey of 3-(2-amino-1,3-benzothiazol-4-yl)-1-sulfamoylpyrrole-2-carboxylic acid?
The InChIKey is VPUFPHLCQIGJMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O4S2/c13-12-15-9-6(2-1-3-8(9)21-12)7-4-5-16(22(14,19)20)10(7)11(17)18/h1-5H,(H2,13,15)(H,17,18)(H2,14,19,20).
What are the key properties of 3-(2-amino-1,3-benzothiazol-4-yl)-1-sulfamoylpyrrole-2-carboxylic acid?
3-(2-amino-1,3-benzothiazol-4-yl)-1-sulfamoylpyrrole-2-carboxylic acid has a molecular weight of 338.37 g/mol, XLogP of 1.10, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-1,3-benzothiazol-4-yl)-1-sulfamoylpyrrole-2-carboxylic acid is sourced from PubChem (CID 153363651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).