5-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylsulfanylpyrimidine-4-carboxamide

C13H8ClFN4OS2 — CID 2981674

IUPAC5-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylsulfanylpyrimidine-4-carboxamide
SMILESCSc1ncc(Cl)c(C(=O)Nc2nc3ccc(F)cc3s2)n1
InChIInChI=1S/C13H8ClFN4OS2/c1-21-12-16-5-7(14)10(18-12)11(20)19-13-17-8-3-2-6(15)4-9(8)22-13/h2-5H,1H3,(H,17,19,20)
InChIKeyNRJQZZOCJMAZEQ-UHFFFAOYSA-N
MW354.82 g/mol
LogP3.85
Rot. Bonds3

About 5-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylsulfanylpyrimidine-4-carboxamide

5-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylsulfanylpyrimidine-4-carboxamide (PubChem CID 2981674) has the molecular formula C13H8ClFN4OS2 and a molecular weight of 354.82 g/mol. Its IUPAC name is 5-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylsulfanylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name5-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylsulfanylpyrimidine-4-carboxamide
PubChem CID2981674
Molecular FormulaC13H8ClFN4OS2
Molecular Weight354.82 g/mol
Exact Mass353.98
IUPAC Name5-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylsulfanylpyrimidine-4-carboxamide
SMILESCSc1ncc(Cl)c(C(=O)Nc2nc3ccc(F)cc3s2)n1
InChIInChI=1S/C13H8ClFN4OS2/c1-21-12-16-5-7(14)10(18-12)11(20)19-13-17-8-3-2-6(15)4-9(8)22-13/h2-5H,1H3,(H,17,19,20)
InChIKeyNRJQZZOCJMAZEQ-UHFFFAOYSA-N
XLogP3.85
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.82
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-Chloro-1-methyl-1H-pyrazole-3-carboxylic acid benzothiazol-2-ylamide
CID 749848
N-(4,6-difluoro-1,3-benzothiazol-2-yl)pyridine-2-carboxamide
CID 2474590
4-chloro-N-(6-chloro-1,3-benzothiazol-2-yl)-1-methyl-1H-pyrazole-3-carboxamide
CID 741252
4-chloro-N-(6-chloro-1,3-benzothiazol-2-yl)-1-methyl-1H-pyrazole-5-carboxamide
CID 741253
N-(6-fluoro-1,3-benzothiazol-2-yl)pyridine-2-carboxamide
CID 2114872
5-chloro-N-(6-methyl-1,3-benzothiazol-2-yl)-2-[(4-methylbenzyl)sulfonyl]pyrimidine-4-carboxamide
CID 16014342
5-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-[(4-methylbenzyl)sulfonyl]pyrimidine-4-carboxamide
CID 16014344
5-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-[(2-fluorobenzyl)sulfonyl]pyrimidine-4-carboxamide
CID 16014347
2-(1,3-Benzothiazol-2-yl)-3-(5-chloro-2-methanesulfonylpyrimidin-4-yl)-3-oxopropanenitrile
CID 4450604
5-chloro-2-[(2-fluorobenzyl)sulfanyl]-N-(6-methyl-1,3-benzothiazol-2-yl)pyrimidine-4-carboxamide
CID 16014256
5-chloro-N-(6-methanesulfonyl-1,3-benzothiazol-2-yl)-2-(propan-2-ylsulfanyl)pyrimidine-4-carboxamide
CID 16014266
5-chloro-2-(ethylsulfanyl)-N-[6-(methylsulfonyl)-1,3-benzothiazol-2-yl]pyrimidine-4-carboxamide
CID 16013121

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylsulfanylpyrimidine-4-carboxamide?
The IUPAC name of 5-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylsulfanylpyrimidine-4-carboxamide (CID 2981674) is 5-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylsulfanylpyrimidine-4-carboxamide.
What is the SMILES notation for 5-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylsulfanylpyrimidine-4-carboxamide?
The canonical SMILES for 5-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylsulfanylpyrimidine-4-carboxamide is CSc1ncc(Cl)c(C(=O)Nc2nc3ccc(F)cc3s2)n1.
What is the InChIKey of 5-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylsulfanylpyrimidine-4-carboxamide?
The InChIKey is NRJQZZOCJMAZEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClFN4OS2/c1-21-12-16-5-7(14)10(18-12)11(20)19-13-17-8-3-2-6(15)4-9(8)22-13/h2-5H,1H3,(H,17,19,20).
What are the key properties of 5-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylsulfanylpyrimidine-4-carboxamide?
5-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylsulfanylpyrimidine-4-carboxamide has a molecular weight of 354.82 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylsulfanylpyrimidine-4-carboxamide is sourced from PubChem (CID 2981674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).