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

C19H13Cl2N3OS2 — CID 155546593

IUPAC6-(2-chloro-6-methylphenyl)-2-[(4-chlorophenyl)methylsulfanyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESCc1cccc(Cl)c1-n1cnc2nc(SCc3ccc(Cl)cc3)sc2c1=O
InChIInChI=1S/C19H13Cl2N3OS2/c1-11-3-2-4-14(21)15(11)24-10-22-17-16(18(24)25)27-19(23-17)26-9-12-5-7-13(20)8-6-12/h2-8,10H,9H2,1H3
InChIKeyQVQUXIORZWSNFL-UHFFFAOYSA-N
MW434.37 g/mol
LogP5.75
Rot. Bonds4

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

6-(2-chloro-6-methylphenyl)-2-[(4-chlorophenyl)methylsulfanyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-one (PubChem CID 155546593) has the molecular formula C19H13Cl2N3OS2 and a molecular weight of 434.37 g/mol. Its IUPAC name is 6-(2-chloro-6-methylphenyl)-2-[(4-chlorophenyl)methylsulfanyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-(2-chloro-6-methylphenyl)-2-[(4-chlorophenyl)methylsulfanyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-one
PubChem CID155546593
Molecular FormulaC19H13Cl2N3OS2
Molecular Weight434.37 g/mol
Exact Mass432.99
IUPAC Name6-(2-chloro-6-methylphenyl)-2-[(4-chlorophenyl)methylsulfanyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESCc1cccc(Cl)c1-n1cnc2nc(SCc3ccc(Cl)cc3)sc2c1=O
InChIInChI=1S/C19H13Cl2N3OS2/c1-11-3-2-4-14(21)15(11)24-10-22-17-16(18(24)25)27-19(23-17)26-9-12-5-7-13(20)8-6-12/h2-8,10H,9H2,1H3
InChIKeyQVQUXIORZWSNFL-UHFFFAOYSA-N
XLogP5.75
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.37
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(2-chloro-6-methylphenyl)-2-[(4-chlorophenyl)methylsulfanyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 6-(2-chloro-6-methylphenyl)-2-[(4-chlorophenyl)methylsulfanyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-one (CID 155546593) is 6-(2-chloro-6-methylphenyl)-2-[(4-chlorophenyl)methylsulfanyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 6-(2-chloro-6-methylphenyl)-2-[(4-chlorophenyl)methylsulfanyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 6-(2-chloro-6-methylphenyl)-2-[(4-chlorophenyl)methylsulfanyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-one is Cc1cccc(Cl)c1-n1cnc2nc(SCc3ccc(Cl)cc3)sc2c1=O.
What is the InChIKey of 6-(2-chloro-6-methylphenyl)-2-[(4-chlorophenyl)methylsulfanyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The InChIKey is QVQUXIORZWSNFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Cl2N3OS2/c1-11-3-2-4-14(21)15(11)24-10-22-17-16(18(24)25)27-19(23-17)26-9-12-5-7-13(20)8-6-12/h2-8,10H,9H2,1H3.
What are the key properties of 6-(2-chloro-6-methylphenyl)-2-[(4-chlorophenyl)methylsulfanyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
6-(2-chloro-6-methylphenyl)-2-[(4-chlorophenyl)methylsulfanyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-one has a molecular weight of 434.37 g/mol, XLogP of 5.75, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloro-6-methylphenyl)-2-[(4-chlorophenyl)methylsulfanyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 155546593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).