6-(2-chloro-4-methylphenyl)-2-ethylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-one

C14H12ClN3OS2 — CID 134575123

IUPAC6-(2-chloro-4-methylphenyl)-2-ethylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESCCSc1nc2ncn(-c3ccc(C)cc3Cl)c(=O)c2s1
InChIInChI=1S/C14H12ClN3OS2/c1-3-20-14-17-12-11(21-14)13(19)18(7-16-12)10-5-4-8(2)6-9(10)15/h4-7H,3H2,1-2H3
InChIKeyPLFKHUQFFUEJDU-UHFFFAOYSA-N
MW337.86 g/mol
LogP3.92
Rot. Bonds3

About 6-(2-chloro-4-methylphenyl)-2-ethylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-one

6-(2-chloro-4-methylphenyl)-2-ethylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-one (PubChem CID 134575123) has the molecular formula C14H12ClN3OS2 and a molecular weight of 337.86 g/mol. Its IUPAC name is 6-(2-chloro-4-methylphenyl)-2-ethylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-(2-chloro-4-methylphenyl)-2-ethylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-one
PubChem CID134575123
Molecular FormulaC14H12ClN3OS2
Molecular Weight337.86 g/mol
Exact Mass337.01
IUPAC Name6-(2-chloro-4-methylphenyl)-2-ethylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESCCSc1nc2ncn(-c3ccc(C)cc3Cl)c(=O)c2s1
InChIInChI=1S/C14H12ClN3OS2/c1-3-20-14-17-12-11(21-14)13(19)18(7-16-12)10-5-4-8(2)6-9(10)15/h4-7H,3H2,1-2H3
InChIKeyPLFKHUQFFUEJDU-UHFFFAOYSA-N
XLogP3.92
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.86
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(2-chloro-4-methylphenyl)-2-ethylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 6-(2-chloro-4-methylphenyl)-2-ethylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-one (CID 134575123) is 6-(2-chloro-4-methylphenyl)-2-ethylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 6-(2-chloro-4-methylphenyl)-2-ethylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 6-(2-chloro-4-methylphenyl)-2-ethylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-one is CCSc1nc2ncn(-c3ccc(C)cc3Cl)c(=O)c2s1.
What is the InChIKey of 6-(2-chloro-4-methylphenyl)-2-ethylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The InChIKey is PLFKHUQFFUEJDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3OS2/c1-3-20-14-17-12-11(21-14)13(19)18(7-16-12)10-5-4-8(2)6-9(10)15/h4-7H,3H2,1-2H3.
What are the key properties of 6-(2-chloro-4-methylphenyl)-2-ethylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
6-(2-chloro-4-methylphenyl)-2-ethylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-one has a molecular weight of 337.86 g/mol, XLogP of 3.92, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloro-4-methylphenyl)-2-ethylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 134575123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).