7-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-5-methylsulfanyl-[1,3]thiazolo[5,4-d]pyrimidine

C17H13Cl2N5OS2 — CID 69167430

IUPAC7-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-5-methylsulfanyl-[1,3]thiazolo[5,4-d]pyrimidine
SMILESCSc1nc(-c2c(Cl)cc(Cl)cc2OCCn2cccn2)c2ncsc2n1
InChIInChI=1S/C17H13Cl2N5OS2/c1-26-17-22-14(15-16(23-17)27-9-20-15)13-11(19)7-10(18)8-12(13)25-6-5-24-4-2-3-21-24/h2-4,7-9H,5-6H2,1H3
InChIKeyVKTAUKYTWGRYKG-UHFFFAOYSA-N
MW438.37 g/mol
LogP5.06
Rot. Bonds6

About 7-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-5-methylsulfanyl-[1,3]thiazolo[5,4-d]pyrimidine

7-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-5-methylsulfanyl-[1,3]thiazolo[5,4-d]pyrimidine (PubChem CID 69167430) has the molecular formula C17H13Cl2N5OS2 and a molecular weight of 438.37 g/mol. Its IUPAC name is 7-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-5-methylsulfanyl-[1,3]thiazolo[5,4-d]pyrimidine.

Molecular Properties

Compound Name7-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-5-methylsulfanyl-[1,3]thiazolo[5,4-d]pyrimidine
PubChem CID69167430
Molecular FormulaC17H13Cl2N5OS2
Molecular Weight438.37 g/mol
Exact Mass436.99
IUPAC Name7-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-5-methylsulfanyl-[1,3]thiazolo[5,4-d]pyrimidine
SMILESCSc1nc(-c2c(Cl)cc(Cl)cc2OCCn2cccn2)c2ncsc2n1
InChIInChI=1S/C17H13Cl2N5OS2/c1-26-17-22-14(15-16(23-17)27-9-20-15)13-11(19)7-10(18)8-12(13)25-6-5-24-4-2-3-21-24/h2-4,7-9H,5-6H2,1H3
InChIKeyVKTAUKYTWGRYKG-UHFFFAOYSA-N
XLogP5.06
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.37
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-5-methylsulfanyl-[1,3]thiazolo[5,4-d]pyrimidine?
The IUPAC name of 7-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-5-methylsulfanyl-[1,3]thiazolo[5,4-d]pyrimidine (CID 69167430) is 7-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-5-methylsulfanyl-[1,3]thiazolo[5,4-d]pyrimidine.
What is the SMILES notation for 7-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-5-methylsulfanyl-[1,3]thiazolo[5,4-d]pyrimidine?
The canonical SMILES for 7-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-5-methylsulfanyl-[1,3]thiazolo[5,4-d]pyrimidine is CSc1nc(-c2c(Cl)cc(Cl)cc2OCCn2cccn2)c2ncsc2n1.
What is the InChIKey of 7-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-5-methylsulfanyl-[1,3]thiazolo[5,4-d]pyrimidine?
The InChIKey is VKTAUKYTWGRYKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2N5OS2/c1-26-17-22-14(15-16(23-17)27-9-20-15)13-11(19)7-10(18)8-12(13)25-6-5-24-4-2-3-21-24/h2-4,7-9H,5-6H2,1H3.
What are the key properties of 7-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-5-methylsulfanyl-[1,3]thiazolo[5,4-d]pyrimidine?
7-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-5-methylsulfanyl-[1,3]thiazolo[5,4-d]pyrimidine has a molecular weight of 438.37 g/mol, XLogP of 5.06, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-5-methylsulfanyl-[1,3]thiazolo[5,4-d]pyrimidine is sourced from PubChem (CID 69167430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).