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

C14H10FN3O2S2 — CID 860819

IUPACmethyl 2-[[3-(4-fluorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1ncnc2c(-c3ccc(F)cc3)nsc12
InChIInChI=1S/C14H10FN3O2S2/c1-20-10(19)6-21-14-13-12(16-7-17-14)11(18-22-13)8-2-4-9(15)5-3-8/h2-5,7H,6H2,1H3
InChIKeyOLLYLHPWPAGVBL-UHFFFAOYSA-N
MW335.39 g/mol
LogP3.16
Rot. Bonds4

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

methyl 2-[[3-(4-fluorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetate (PubChem CID 860819) has the molecular formula C14H10FN3O2S2 and a molecular weight of 335.39 g/mol. Its IUPAC name is methyl 2-[[3-(4-fluorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[3-(4-fluorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetate
PubChem CID860819
Molecular FormulaC14H10FN3O2S2
Molecular Weight335.39 g/mol
Exact Mass335.02
IUPAC Namemethyl 2-[[3-(4-fluorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1ncnc2c(-c3ccc(F)cc3)nsc12
InChIInChI=1S/C14H10FN3O2S2/c1-20-10(19)6-21-14-13-12(16-7-17-14)11(18-22-13)8-2-4-9(15)5-3-8/h2-5,7H,6H2,1H3
InChIKeyOLLYLHPWPAGVBL-UHFFFAOYSA-N
XLogP3.16
TPSA64.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.39
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

benzyl 2-[[3-(4-fluorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetate
CID 3177741
N-(2-ethylphenyl)-2-[[3-(4-fluorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide
CID 1150048
2-[[3-(4-fluorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N,N-diphenylacetamide
CID 3177730
N-(2,5-dimethylphenyl)-2-[[3-(4-fluorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide
CID 1150054
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-[(1R,2R)-2-methylcyclohexyl]acetamide
CID 7402483
2-[[3-(4-methylphenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide
CID 1453072
N-(2-fluorophenyl)-2-[[3-(4-methoxyphenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetamide
CID 4987567
ethyl 3-[[2-[[3-(4-fluorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetyl]amino]benzoate
CID 1150088
2-[[3-(4-chlorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]-N-(2-methoxyethyl)acetamide
CID 3214109
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-(1,3-thiazol-2-yl)acetamide
CID 4186347

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-(4-fluorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetate?
The IUPAC name of methyl 2-[[3-(4-fluorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetate (CID 860819) is methyl 2-[[3-(4-fluorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetate.
What is the SMILES notation for methyl 2-[[3-(4-fluorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetate?
The canonical SMILES for methyl 2-[[3-(4-fluorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetate is COC(=O)CSc1ncnc2c(-c3ccc(F)cc3)nsc12.
What is the InChIKey of methyl 2-[[3-(4-fluorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetate?
The InChIKey is OLLYLHPWPAGVBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10FN3O2S2/c1-20-10(19)6-21-14-13-12(16-7-17-14)11(18-22-13)8-2-4-9(15)5-3-8/h2-5,7H,6H2,1H3.
What are the key properties of methyl 2-[[3-(4-fluorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetate?
methyl 2-[[3-(4-fluorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetate has a molecular weight of 335.39 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-(4-fluorophenyl)-[1,2]thiazolo[4,5-d]pyrimidin-7-yl]sulfanyl]acetate is sourced from PubChem (CID 860819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).