4-(1,3-benzothiazol-2-yl)benzoic acid

C14H9NO2S — CID 976678

IUPAC4-(1,3-benzothiazol-2-yl)benzoic acid
SMILESO=C(O)c1ccc(-c2nc3ccccc3s2)cc1
InChIInChI=1S/C14H9NO2S/c16-14(17)10-7-5-9(6-8-10)13-15-11-3-1-2-4-12(11)18-13/h1-8H,(H,16,17)
InChIKeyPZLVNQBPCDMJFR-UHFFFAOYSA-N
MW255.30 g/mol
LogP3.66
Rot. Bonds2

About 4-(1,3-benzothiazol-2-yl)benzoic acid

4-(1,3-benzothiazol-2-yl)benzoic acid (PubChem CID 976678) has the molecular formula C14H9NO2S and a molecular weight of 255.30 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-yl)benzoic acid.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-yl)benzoic acid
PubChem CID976678
Molecular FormulaC14H9NO2S
Molecular Weight255.30 g/mol
Exact Mass255.04
IUPAC Name4-(1,3-benzothiazol-2-yl)benzoic acid
SMILESO=C(O)c1ccc(-c2nc3ccccc3s2)cc1
InChIInChI=1S/C14H9NO2S/c16-14(17)10-7-5-9(6-8-10)13-15-11-3-1-2-4-12(11)18-13/h1-8H,(H,16,17)
InChIKeyPZLVNQBPCDMJFR-UHFFFAOYSA-N
XLogP3.66
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.30
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-yl)benzoic acid?
The IUPAC name of 4-(1,3-benzothiazol-2-yl)benzoic acid (CID 976678) is 4-(1,3-benzothiazol-2-yl)benzoic acid.
What is the SMILES notation for 4-(1,3-benzothiazol-2-yl)benzoic acid?
The canonical SMILES for 4-(1,3-benzothiazol-2-yl)benzoic acid is O=C(O)c1ccc(-c2nc3ccccc3s2)cc1.
What is the InChIKey of 4-(1,3-benzothiazol-2-yl)benzoic acid?
The InChIKey is PZLVNQBPCDMJFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9NO2S/c16-14(17)10-7-5-9(6-8-10)13-15-11-3-1-2-4-12(11)18-13/h1-8H,(H,16,17).
What are the key properties of 4-(1,3-benzothiazol-2-yl)benzoic acid?
4-(1,3-benzothiazol-2-yl)benzoic acid has a molecular weight of 255.30 g/mol, XLogP of 3.66, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-yl)benzoic acid is sourced from PubChem (CID 976678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).