benzyl 2-[[3-(4-fluorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetate

C20H14FN3O2S2 — CID 3177741

IUPACbenzyl 2-[[3-(4-fluorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetate
SMILESO=C(CSc1ncnc2c(-c3ccc(F)cc3)nsc12)OCc1ccccc1
InChIInChI=1S/C20H14FN3O2S2/c21-15-8-6-14(7-9-15)17-18-19(28-24-17)20(23-12-22-18)27-11-16(25)26-10-13-4-2-1-3-5-13/h1-9,12H,10-11H2
InChIKeyQXQXHBLYHKSTPI-UHFFFAOYSA-N
MW411.48 g/mol
LogP4.73
Rot. Bonds6

About benzyl 2-[[3-(4-fluorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetate

benzyl 2-[[3-(4-fluorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetate (PubChem CID 3177741) has the molecular formula C20H14FN3O2S2 and a molecular weight of 411.48 g/mol. Its IUPAC name is benzyl 2-[[3-(4-fluorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetate.

Molecular Properties

Compound Namebenzyl 2-[[3-(4-fluorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetate
PubChem CID3177741
Molecular FormulaC20H14FN3O2S2
Molecular Weight411.48 g/mol
Exact Mass411.05
IUPAC Namebenzyl 2-[[3-(4-fluorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetate
SMILESO=C(CSc1ncnc2c(-c3ccc(F)cc3)nsc12)OCc1ccccc1
InChIInChI=1S/C20H14FN3O2S2/c21-15-8-6-14(7-9-15)17-18-19(28-24-17)20(23-12-22-18)27-11-16(25)26-10-13-4-2-1-3-5-13/h1-9,12H,10-11H2
InChIKeyQXQXHBLYHKSTPI-UHFFFAOYSA-N
XLogP4.73
TPSA64.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2-[[3-(4-fluorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetate
CID 860819
ethyl 2-[(3-phenyl-[1,2]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]acetate
CID 1153171
2-[[3-(4-fluorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N,N-diphenylacetamide
CID 3177730
N-benzyl-2-[(3-phenyl-[1,2]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]acetamide
CID 43812738
N-(2-ethylphenyl)-2-[[3-(4-fluorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide
CID 1150048
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[3-(4-fluorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]ethanone
CID 1150059
2-[[3-(4-methylphenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide
CID 1453072
2-[[3-(4-fluorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide
CID 7402483
ethyl 3-[[2-[[3-(4-fluorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetyl]amino]benzoate
CID 1150088
7-benzylsulfanyl-3-(4-methoxyphenyl)-[1,2]thiazolo[4,5-d]pyrimidine
CID 1153152
N-(2,5-dimethylphenyl)-2-[[3-(4-fluorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide
CID 1150054
ethyl 2-[(3-thiophen-2-yl-[1,2]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]acetate
CID 1453094

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[3-(4-fluorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetate?
The IUPAC name of benzyl 2-[[3-(4-fluorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetate (CID 3177741) is benzyl 2-[[3-(4-fluorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetate.
What is the SMILES notation for benzyl 2-[[3-(4-fluorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetate?
The canonical SMILES for benzyl 2-[[3-(4-fluorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetate is O=C(CSc1ncnc2c(-c3ccc(F)cc3)nsc12)OCc1ccccc1.
What is the InChIKey of benzyl 2-[[3-(4-fluorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetate?
The InChIKey is QXQXHBLYHKSTPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14FN3O2S2/c21-15-8-6-14(7-9-15)17-18-19(28-24-17)20(23-12-22-18)27-11-16(25)26-10-13-4-2-1-3-5-13/h1-9,12H,10-11H2.
What are the key properties of benzyl 2-[[3-(4-fluorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetate?
benzyl 2-[[3-(4-fluorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetate has a molecular weight of 411.48 g/mol, XLogP of 4.73, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[3-(4-fluorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetate is sourced from PubChem (CID 3177741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).