3-(5-chloro-1,3-benzothiazol-2-yl)propanoic acid

C10H8ClNO2S — CID 7131995

IUPAC3-(5-chloro-1,3-benzothiazol-2-yl)propanoic acid
SMILESO=C(O)CCc1nc2cc(Cl)ccc2s1
InChIInChI=1S/C10H8ClNO2S/c11-6-1-2-8-7(5-6)12-9(15-8)3-4-10(13)14/h1-2,5H,3-4H2,(H,13,14)
InChIKeyUMBLVHSXXWQLDL-UHFFFAOYSA-N
MW241.70 g/mol
LogP2.97
Rot. Bonds3

About 3-(5-chloro-1,3-benzothiazol-2-yl)propanoic acid

3-(5-chloro-1,3-benzothiazol-2-yl)propanoic acid (PubChem CID 7131995) has the molecular formula C10H8ClNO2S and a molecular weight of 241.70 g/mol. Its IUPAC name is 3-(5-chloro-1,3-benzothiazol-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(5-chloro-1,3-benzothiazol-2-yl)propanoic acid
PubChem CID7131995
Molecular FormulaC10H8ClNO2S
Molecular Weight241.70 g/mol
Exact Mass241.00
IUPAC Name3-(5-chloro-1,3-benzothiazol-2-yl)propanoic acid
SMILESO=C(O)CCc1nc2cc(Cl)ccc2s1
InChIInChI=1S/C10H8ClNO2S/c11-6-1-2-8-7(5-6)12-9(15-8)3-4-10(13)14/h1-2,5H,3-4H2,(H,13,14)
InChIKeyUMBLVHSXXWQLDL-UHFFFAOYSA-N
XLogP2.97
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.70
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-1,3-benzothiazol-2-yl)propanoic acid?
The IUPAC name of 3-(5-chloro-1,3-benzothiazol-2-yl)propanoic acid (CID 7131995) is 3-(5-chloro-1,3-benzothiazol-2-yl)propanoic acid.
What is the SMILES notation for 3-(5-chloro-1,3-benzothiazol-2-yl)propanoic acid?
The canonical SMILES for 3-(5-chloro-1,3-benzothiazol-2-yl)propanoic acid is O=C(O)CCc1nc2cc(Cl)ccc2s1.
What is the InChIKey of 3-(5-chloro-1,3-benzothiazol-2-yl)propanoic acid?
The InChIKey is UMBLVHSXXWQLDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClNO2S/c11-6-1-2-8-7(5-6)12-9(15-8)3-4-10(13)14/h1-2,5H,3-4H2,(H,13,14).
What are the key properties of 3-(5-chloro-1,3-benzothiazol-2-yl)propanoic acid?
3-(5-chloro-1,3-benzothiazol-2-yl)propanoic acid has a molecular weight of 241.70 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-1,3-benzothiazol-2-yl)propanoic acid is sourced from PubChem (CID 7131995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).