3-(4-chlorophenyl)-7-methylsulfanyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile

C14H8ClN3OS2 — CID 46193160

IUPAC3-(4-chlorophenyl)-7-methylsulfanyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile
SMILESCSc1nc2scc(-c3ccc(Cl)cc3)n2c(=O)c1C#N
InChIInChI=1S/C14H8ClN3OS2/c1-20-12-10(6-16)13(19)18-11(7-21-14(18)17-12)8-2-4-9(15)5-3-8/h2-5,7H,1H3
InChIKeyVFNRLFWJSZPQDG-UHFFFAOYSA-N
MW333.83 g/mol
LogP3.67
Rot. Bonds2

About 3-(4-chlorophenyl)-7-methylsulfanyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile

3-(4-chlorophenyl)-7-methylsulfanyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile (PubChem CID 46193160) has the molecular formula C14H8ClN3OS2 and a molecular weight of 333.83 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-7-methylsulfanyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name3-(4-chlorophenyl)-7-methylsulfanyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile
PubChem CID46193160
Molecular FormulaC14H8ClN3OS2
Molecular Weight333.83 g/mol
Exact Mass332.98
IUPAC Name3-(4-chlorophenyl)-7-methylsulfanyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile
SMILESCSc1nc2scc(-c3ccc(Cl)cc3)n2c(=O)c1C#N
InChIInChI=1S/C14H8ClN3OS2/c1-20-12-10(6-16)13(19)18-11(7-21-14(18)17-12)8-2-4-9(15)5-3-8/h2-5,7H,1H3
InChIKeyVFNRLFWJSZPQDG-UHFFFAOYSA-N
XLogP3.67
TPSA58.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.83
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4-chlorophenyl)-5-methylimidazo[2,1-b][1,3]thiazole-6-carboxylic acid
CID 117097244
3-(4-chlorophenyl)-6-methylimidazo[2,1-b][1,3]thiazole-5-carbaldehyde
CID 39198944
1-(4-chlorophenyl)-[1,3]thiazolo[3,2-a]benzimidazole chloride
CID 21178978
3-(4-chlorophenyl)-5-methyl-7-methylsulfanyl-4-oxo-2-(propan-2-ylamino)pyrido[4,3-d]pyrimidine-8-carbonitrile
CID 141174601
2-amino-1-(4-methylphenyl)-4-methylsulfanyl-6-oxopyrimidine-5-carbonitrile
CID 11807823
3-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazol-5-amine
CID 82068413
3-phenyl-[1,3]thiazolo[2,3-b]quinazolin-5-one
CID 3569212
5-chloro-13-(4-methoxyphenyl)-6-methyl-15-thia-8,12,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1,3,5,7,9,13,16-heptaen-11-one
CID 23764726
2-(4-methylphenyl)-4-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 834813
2-(4-ethoxyphenyl)-4-methylsulfanyl-6-oxo-1-phenylpyrimidine-5-carbonitrile
CID 69220498
2-[6-methyl-3-(4-propan-2-ylphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]acetonitrile
CID 82062405
5-amino-2-(4-chlorophenyl)-7-methylsulfanylpyrazolo[1,5-a]pyrimidine-6-carbonitrile
CID 10087082

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-7-methylsulfanyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile?
The IUPAC name of 3-(4-chlorophenyl)-7-methylsulfanyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile (CID 46193160) is 3-(4-chlorophenyl)-7-methylsulfanyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile.
What is the SMILES notation for 3-(4-chlorophenyl)-7-methylsulfanyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile?
The canonical SMILES for 3-(4-chlorophenyl)-7-methylsulfanyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile is CSc1nc2scc(-c3ccc(Cl)cc3)n2c(=O)c1C#N.
What is the InChIKey of 3-(4-chlorophenyl)-7-methylsulfanyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile?
The InChIKey is VFNRLFWJSZPQDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8ClN3OS2/c1-20-12-10(6-16)13(19)18-11(7-21-14(18)17-12)8-2-4-9(15)5-3-8/h2-5,7H,1H3.
What are the key properties of 3-(4-chlorophenyl)-7-methylsulfanyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile?
3-(4-chlorophenyl)-7-methylsulfanyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile has a molecular weight of 333.83 g/mol, XLogP of 3.67, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-7-methylsulfanyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonitrile is sourced from PubChem (CID 46193160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).