7-benzylsulfanyl-3-(4-chlorophenyl)-[1,2]thiazolo[4,5-d]pyrimidine

C18H12ClN3S2 — CID 3213182

IUPAC7-benzylsulfanyl-3-(4-chlorophenyl)-[1,2]thiazolo[4,5-d]pyrimidine
SMILESClc1ccc(-c2nsc3c(SCc4ccccc4)ncnc23)cc1
InChIInChI=1S/C18H12ClN3S2/c19-14-8-6-13(7-9-14)15-16-17(24-22-15)18(21-11-20-16)23-10-12-4-2-1-3-5-12/h1-9,11H,10H2
InChIKeyDMXZSRNUADLQPX-UHFFFAOYSA-N
MW369.90 g/mol
LogP5.70
Rot. Bonds4

About 7-benzylsulfanyl-3-(4-chlorophenyl)-[1,2]thiazolo[4,5-d]pyrimidine

7-benzylsulfanyl-3-(4-chlorophenyl)-[1,2]thiazolo[4,5-d]pyrimidine (PubChem CID 3213182) has the molecular formula C18H12ClN3S2 and a molecular weight of 369.90 g/mol. Its IUPAC name is 7-benzylsulfanyl-3-(4-chlorophenyl)-[1,2]thiazolo[4,5-d]pyrimidine.

Molecular Properties

Compound Name7-benzylsulfanyl-3-(4-chlorophenyl)-[1,2]thiazolo[4,5-d]pyrimidine
PubChem CID3213182
Molecular FormulaC18H12ClN3S2
Molecular Weight369.90 g/mol
Exact Mass369.02
IUPAC Name7-benzylsulfanyl-3-(4-chlorophenyl)-[1,2]thiazolo[4,5-d]pyrimidine
SMILESClc1ccc(-c2nsc3c(SCc4ccccc4)ncnc23)cc1
InChIInChI=1S/C18H12ClN3S2/c19-14-8-6-13(7-9-14)15-16-17(24-22-15)18(21-11-20-16)23-10-12-4-2-1-3-5-12/h1-9,11H,10H2
InChIKeyDMXZSRNUADLQPX-UHFFFAOYSA-N
XLogP5.70
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.90
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-benzylsulfanyl-3-(4-chlorophenyl)-[1,2]thiazolo[4,5-d]pyrimidine?
The IUPAC name of 7-benzylsulfanyl-3-(4-chlorophenyl)-[1,2]thiazolo[4,5-d]pyrimidine (CID 3213182) is 7-benzylsulfanyl-3-(4-chlorophenyl)-[1,2]thiazolo[4,5-d]pyrimidine.
What is the SMILES notation for 7-benzylsulfanyl-3-(4-chlorophenyl)-[1,2]thiazolo[4,5-d]pyrimidine?
The canonical SMILES for 7-benzylsulfanyl-3-(4-chlorophenyl)-[1,2]thiazolo[4,5-d]pyrimidine is Clc1ccc(-c2nsc3c(SCc4ccccc4)ncnc23)cc1.
What is the InChIKey of 7-benzylsulfanyl-3-(4-chlorophenyl)-[1,2]thiazolo[4,5-d]pyrimidine?
The InChIKey is DMXZSRNUADLQPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClN3S2/c19-14-8-6-13(7-9-14)15-16-17(24-22-15)18(21-11-20-16)23-10-12-4-2-1-3-5-12/h1-9,11H,10H2.
What are the key properties of 7-benzylsulfanyl-3-(4-chlorophenyl)-[1,2]thiazolo[4,5-d]pyrimidine?
7-benzylsulfanyl-3-(4-chlorophenyl)-[1,2]thiazolo[4,5-d]pyrimidine has a molecular weight of 369.90 g/mol, XLogP of 5.70, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzylsulfanyl-3-(4-chlorophenyl)-[1,2]thiazolo[4,5-d]pyrimidine is sourced from PubChem (CID 3213182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).