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

C19H15N3OS2 — CID 1153152

IUPAC7-benzylsulfanyl-3-(4-methoxyphenyl)-[1,2]thiazolo[4,5-d]pyrimidine
SMILESCOc1ccc(-c2nsc3c(SCc4ccccc4)ncnc23)cc1
InChIInChI=1S/C19H15N3OS2/c1-23-15-9-7-14(8-10-15)16-17-18(25-22-16)19(21-12-20-17)24-11-13-5-3-2-4-6-13/h2-10,12H,11H2,1H3
InChIKeyRNXKAWHDLJKRPN-UHFFFAOYSA-N
MW365.48 g/mol
LogP5.05
Rot. Bonds5

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

7-benzylsulfanyl-3-(4-methoxyphenyl)-[1,2]thiazolo[4,5-d]pyrimidine (PubChem CID 1153152) has the molecular formula C19H15N3OS2 and a molecular weight of 365.48 g/mol. Its IUPAC name is 7-benzylsulfanyl-3-(4-methoxyphenyl)-[1,2]thiazolo[4,5-d]pyrimidine.

Molecular Properties

Compound Name7-benzylsulfanyl-3-(4-methoxyphenyl)-[1,2]thiazolo[4,5-d]pyrimidine
PubChem CID1153152
Molecular FormulaC19H15N3OS2
Molecular Weight365.48 g/mol
Exact Mass365.07
IUPAC Name7-benzylsulfanyl-3-(4-methoxyphenyl)-[1,2]thiazolo[4,5-d]pyrimidine
SMILESCOc1ccc(-c2nsc3c(SCc4ccccc4)ncnc23)cc1
InChIInChI=1S/C19H15N3OS2/c1-23-15-9-7-14(8-10-15)16-17-18(25-22-16)19(21-12-20-17)24-11-13-5-3-2-4-6-13/h2-10,12H,11H2,1H3
InChIKeyRNXKAWHDLJKRPN-UHFFFAOYSA-N
XLogP5.05
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.48
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-fluorophenyl)-2-[[3-(4-methoxyphenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide
CID 4987567
N-(2-ethylphenyl)-2-[[3-(4-methoxyphenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide
CID 1153106
N-(3-methoxyphenyl)-2-[[3-(4-methoxyphenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide
CID 1153118
2-[[3-(4-methoxyphenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-prop-2-enylacetamide
CID 43812728
N-(4-ethoxyphenyl)-2-[[3-(4-methoxyphenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide
CID 5207443
2-[[3-(4-methoxyphenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 4186347
benzyl 2-[[3-(4-fluorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetate
CID 3177741
N-benzyl-2-[(3-phenyl-[1,2]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]acetamide
CID 43812738
N-(2,5-diethoxyphenyl)-2-[[3-(4-methoxyphenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide
CID 1153131
N-(5-chloro-2-methoxyphenyl)-2-[[3-(4-methoxyphenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide
CID 1453039
6-benzylsulfanyl-8-(4-methoxyphenyl)-7-methylpurine
CID 25186366
2-[[3-(4-chlorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 1453057

Frequently Asked Questions

What is the IUPAC name of 7-benzylsulfanyl-3-(4-methoxyphenyl)-[1,2]thiazolo[4,5-d]pyrimidine?
The IUPAC name of 7-benzylsulfanyl-3-(4-methoxyphenyl)-[1,2]thiazolo[4,5-d]pyrimidine (CID 1153152) is 7-benzylsulfanyl-3-(4-methoxyphenyl)-[1,2]thiazolo[4,5-d]pyrimidine.
What is the SMILES notation for 7-benzylsulfanyl-3-(4-methoxyphenyl)-[1,2]thiazolo[4,5-d]pyrimidine?
The canonical SMILES for 7-benzylsulfanyl-3-(4-methoxyphenyl)-[1,2]thiazolo[4,5-d]pyrimidine is COc1ccc(-c2nsc3c(SCc4ccccc4)ncnc23)cc1.
What is the InChIKey of 7-benzylsulfanyl-3-(4-methoxyphenyl)-[1,2]thiazolo[4,5-d]pyrimidine?
The InChIKey is RNXKAWHDLJKRPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3OS2/c1-23-15-9-7-14(8-10-15)16-17-18(25-22-16)19(21-12-20-17)24-11-13-5-3-2-4-6-13/h2-10,12H,11H2,1H3.
What are the key properties of 7-benzylsulfanyl-3-(4-methoxyphenyl)-[1,2]thiazolo[4,5-d]pyrimidine?
7-benzylsulfanyl-3-(4-methoxyphenyl)-[1,2]thiazolo[4,5-d]pyrimidine has a molecular weight of 365.48 g/mol, XLogP of 5.05, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzylsulfanyl-3-(4-methoxyphenyl)-[1,2]thiazolo[4,5-d]pyrimidine is sourced from PubChem (CID 1153152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).