3-[(5-chloro-1,3-benzothiazol-4-yl)sulfamoyl]propanoic acid

C10H9ClN2O4S2 — CID 43702638

IUPAC3-[(5-chloro-1,3-benzothiazol-4-yl)sulfamoyl]propanoic acid
SMILESO=C(O)CCS(=O)(=O)Nc1c(Cl)ccc2scnc12
InChIInChI=1S/C10H9ClN2O4S2/c11-6-1-2-7-10(12-5-18-7)9(6)13-19(16,17)4-3-8(14)15/h1-2,5,13H,3-4H2,(H,14,15)
InChIKeyIZPMBNNXSFXIHB-UHFFFAOYSA-N
MW320.78 g/mol
LogP2.17
Rot. Bonds5

About 3-[(5-chloro-1,3-benzothiazol-4-yl)sulfamoyl]propanoic acid

3-[(5-chloro-1,3-benzothiazol-4-yl)sulfamoyl]propanoic acid (PubChem CID 43702638) has the molecular formula C10H9ClN2O4S2 and a molecular weight of 320.78 g/mol. Its IUPAC name is 3-[(5-chloro-1,3-benzothiazol-4-yl)sulfamoyl]propanoic acid.

Molecular Properties

Compound Name3-[(5-chloro-1,3-benzothiazol-4-yl)sulfamoyl]propanoic acid
PubChem CID43702638
Molecular FormulaC10H9ClN2O4S2
Molecular Weight320.78 g/mol
Exact Mass319.97
IUPAC Name3-[(5-chloro-1,3-benzothiazol-4-yl)sulfamoyl]propanoic acid
SMILESO=C(O)CCS(=O)(=O)Nc1c(Cl)ccc2scnc12
InChIInChI=1S/C10H9ClN2O4S2/c11-6-1-2-7-10(12-5-18-7)9(6)13-19(16,17)4-3-8(14)15/h1-2,5,13H,3-4H2,(H,14,15)
InChIKeyIZPMBNNXSFXIHB-UHFFFAOYSA-N
XLogP2.17
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.78
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-1,3-benzothiazol-4-yl)sulfamoyl]propanoic acid?
The IUPAC name of 3-[(5-chloro-1,3-benzothiazol-4-yl)sulfamoyl]propanoic acid (CID 43702638) is 3-[(5-chloro-1,3-benzothiazol-4-yl)sulfamoyl]propanoic acid.
What is the SMILES notation for 3-[(5-chloro-1,3-benzothiazol-4-yl)sulfamoyl]propanoic acid?
The canonical SMILES for 3-[(5-chloro-1,3-benzothiazol-4-yl)sulfamoyl]propanoic acid is O=C(O)CCS(=O)(=O)Nc1c(Cl)ccc2scnc12.
What is the InChIKey of 3-[(5-chloro-1,3-benzothiazol-4-yl)sulfamoyl]propanoic acid?
The InChIKey is IZPMBNNXSFXIHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN2O4S2/c11-6-1-2-7-10(12-5-18-7)9(6)13-19(16,17)4-3-8(14)15/h1-2,5,13H,3-4H2,(H,14,15).
What are the key properties of 3-[(5-chloro-1,3-benzothiazol-4-yl)sulfamoyl]propanoic acid?
3-[(5-chloro-1,3-benzothiazol-4-yl)sulfamoyl]propanoic acid has a molecular weight of 320.78 g/mol, XLogP of 2.17, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-1,3-benzothiazol-4-yl)sulfamoyl]propanoic acid is sourced from PubChem (CID 43702638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).