2-[(6-chloro-1,3-benzothiazol-2-yl)sulfamoyl]propanoic acid

C10H9ClN2O4S2 — CID 61454607

IUPAC2-[(6-chloro-1,3-benzothiazol-2-yl)sulfamoyl]propanoic acid
SMILESCC(C(=O)O)S(=O)(=O)Nc1nc2ccc(Cl)cc2s1
InChIInChI=1S/C10H9ClN2O4S2/c1-5(9(14)15)19(16,17)13-10-12-7-3-2-6(11)4-8(7)18-10/h2-5H,1H3,(H,12,13)(H,14,15)
InChIKeyOUUDFLLDDXBVCE-UHFFFAOYSA-N
MW320.78 g/mol
LogP2.16
Rot. Bonds4

About 2-[(6-chloro-1,3-benzothiazol-2-yl)sulfamoyl]propanoic acid

2-[(6-chloro-1,3-benzothiazol-2-yl)sulfamoyl]propanoic acid (PubChem CID 61454607) has the molecular formula C10H9ClN2O4S2 and a molecular weight of 320.78 g/mol. Its IUPAC name is 2-[(6-chloro-1,3-benzothiazol-2-yl)sulfamoyl]propanoic acid.

Molecular Properties

Compound Name2-[(6-chloro-1,3-benzothiazol-2-yl)sulfamoyl]propanoic acid
PubChem CID61454607
Molecular FormulaC10H9ClN2O4S2
Molecular Weight320.78 g/mol
Exact Mass319.97
IUPAC Name2-[(6-chloro-1,3-benzothiazol-2-yl)sulfamoyl]propanoic acid
SMILESCC(C(=O)O)S(=O)(=O)Nc1nc2ccc(Cl)cc2s1
InChIInChI=1S/C10H9ClN2O4S2/c1-5(9(14)15)19(16,17)13-10-12-7-3-2-6(11)4-8(7)18-10/h2-5H,1H3,(H,12,13)(H,14,15)
InChIKeyOUUDFLLDDXBVCE-UHFFFAOYSA-N
XLogP2.16
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.78
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(6-chloro-1,3-benzothiazol-2-yl)cyclopropanesulfonamide
CID 108782575
(2S)-2-amino-N-(6-chloro-1,3-benzothiazol-2-yl)-4-methylpentanamide
CID 14285781
6-chloro-N-methyl-1,3-benzothiazol-2-amine
CID 10774358
2-chloro-N-(6-chloro-1,3-benzothiazol-2-yl)pyrimidine-5-sulfonamide
CID 43456406
3-(6-chloro-1,3-benzothiazol-2-yl)butanoic acid
CID 119086695
2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-4-ethylsulfanylbutanoic acid
CID 108777972
2-acetamido-N-(6-chloro-1,3-benzothiazol-2-yl)-3-methylbutanamide
CID 18774937
4-chloro-N-(6-chloro-1,3-benzothiazol-2-yl)benzamide
CID 739315
N-[(2S)-1-[(6-chloro-1,3-benzothiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 2388119
(2R)-2-amino-N-(6-chloro-1,3-benzothiazol-2-yl)-2-phenylacetamide
CID 29048022
2-(benzenesulfonyl)-N-(6-chloro-1,3-benzothiazol-2-yl)acetamide
CID 7544410
2-(butan-2-ylamino)-N-(6-chloro-1,3-benzothiazol-2-yl)acetamide
CID 60852655

Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-1,3-benzothiazol-2-yl)sulfamoyl]propanoic acid?
The IUPAC name of 2-[(6-chloro-1,3-benzothiazol-2-yl)sulfamoyl]propanoic acid (CID 61454607) is 2-[(6-chloro-1,3-benzothiazol-2-yl)sulfamoyl]propanoic acid.
What is the SMILES notation for 2-[(6-chloro-1,3-benzothiazol-2-yl)sulfamoyl]propanoic acid?
The canonical SMILES for 2-[(6-chloro-1,3-benzothiazol-2-yl)sulfamoyl]propanoic acid is CC(C(=O)O)S(=O)(=O)Nc1nc2ccc(Cl)cc2s1.
What is the InChIKey of 2-[(6-chloro-1,3-benzothiazol-2-yl)sulfamoyl]propanoic acid?
The InChIKey is OUUDFLLDDXBVCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN2O4S2/c1-5(9(14)15)19(16,17)13-10-12-7-3-2-6(11)4-8(7)18-10/h2-5H,1H3,(H,12,13)(H,14,15).
What are the key properties of 2-[(6-chloro-1,3-benzothiazol-2-yl)sulfamoyl]propanoic acid?
2-[(6-chloro-1,3-benzothiazol-2-yl)sulfamoyl]propanoic acid has a molecular weight of 320.78 g/mol, XLogP of 2.16, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloro-1,3-benzothiazol-2-yl)sulfamoyl]propanoic acid is sourced from PubChem (CID 61454607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).