2-(1,3-benzothiazol-6-yl)pyrimidine-4-carboxylic acid

C12H7N3O2S — CID 68517724

IUPAC2-(1,3-benzothiazol-6-yl)pyrimidine-4-carboxylic acid
SMILESO=C(O)c1ccnc(-c2ccc3ncsc3c2)n1
InChIInChI=1S/C12H7N3O2S/c16-12(17)9-3-4-13-11(15-9)7-1-2-8-10(5-7)18-6-14-8/h1-6H,(H,16,17)
InChIKeyLURSVUPGIIIMSE-UHFFFAOYSA-N
MW257.27 g/mol
LogP2.45
Rot. Bonds2

About 2-(1,3-benzothiazol-6-yl)pyrimidine-4-carboxylic acid

2-(1,3-benzothiazol-6-yl)pyrimidine-4-carboxylic acid (PubChem CID 68517724) has the molecular formula C12H7N3O2S and a molecular weight of 257.27 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-6-yl)pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-(1,3-benzothiazol-6-yl)pyrimidine-4-carboxylic acid
PubChem CID68517724
Molecular FormulaC12H7N3O2S
Molecular Weight257.27 g/mol
Exact Mass257.03
IUPAC Name2-(1,3-benzothiazol-6-yl)pyrimidine-4-carboxylic acid
SMILESO=C(O)c1ccnc(-c2ccc3ncsc3c2)n1
InChIInChI=1S/C12H7N3O2S/c16-12(17)9-3-4-13-11(15-9)7-1-2-8-10(5-7)18-6-14-8/h1-6H,(H,16,17)
InChIKeyLURSVUPGIIIMSE-UHFFFAOYSA-N
XLogP2.45
TPSA75.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.27
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-cyano-4-pyridinyl)pyrimidine-4-carboxylic acid
CID 130454649
2-[4-(difluoromethyl)phenyl]pyrimidine-4-carboxylic acid
CID 151396435
6-(2-chloropyrimidin-4-yl)-1,3-benzothiazole
CID 134228541
2-(1,3-benzothiazol-6-ylamino)-1,3-thiazole-4-carboxylic acid
CID 107806763
2-[(1,3-benzothiazole-6-carbonylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66379878
(E)-3-(1,3-benzothiazol-6-yl)prop-2-enoic acid
CID 83854400
2-(2-bromo-5-fluorophenyl)pyrimidine-4-carboxylic acid
CID 107924229
6-(4-methoxyphenyl)-1,3-benzothiazole
CID 91124365
1,3-benzothiazol-6-yl hydrogen carbonate
CID 91502581
2-(3-ethoxy-4-ethoxycarbonylphenyl)pyrimidine-4-carboxylic acid
CID 145227831
2-(hydroxymethyl)pyrimidine-4-carboxylic acid
CID 105430018
[3-(1,3-benzothiazol-6-yl)-1,2,4-oxadiazol-5-yl]methanamine
CID 115003949

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-6-yl)pyrimidine-4-carboxylic acid?
The IUPAC name of 2-(1,3-benzothiazol-6-yl)pyrimidine-4-carboxylic acid (CID 68517724) is 2-(1,3-benzothiazol-6-yl)pyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-(1,3-benzothiazol-6-yl)pyrimidine-4-carboxylic acid?
The canonical SMILES for 2-(1,3-benzothiazol-6-yl)pyrimidine-4-carboxylic acid is O=C(O)c1ccnc(-c2ccc3ncsc3c2)n1.
What is the InChIKey of 2-(1,3-benzothiazol-6-yl)pyrimidine-4-carboxylic acid?
The InChIKey is LURSVUPGIIIMSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7N3O2S/c16-12(17)9-3-4-13-11(15-9)7-1-2-8-10(5-7)18-6-14-8/h1-6H,(H,16,17).
What are the key properties of 2-(1,3-benzothiazol-6-yl)pyrimidine-4-carboxylic acid?
2-(1,3-benzothiazol-6-yl)pyrimidine-4-carboxylic acid has a molecular weight of 257.27 g/mol, XLogP of 2.45, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-6-yl)pyrimidine-4-carboxylic acid is sourced from PubChem (CID 68517724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).