5-(difluoromethyl)-2-methylsulfinyl-7-(oxan-4-yl)-[1,3]thiazolo[4,5-d]pyrimidine

C12H13F2N3O2S2 — CID 139355911

IUPAC5-(difluoromethyl)-2-methylsulfinyl-7-(oxan-4-yl)-[1,3]thiazolo[4,5-d]pyrimidine
SMILESCS(=O)c1nc2nc(C(F)F)nc(C3CCOCC3)c2s1
InChIInChI=1S/C12H13F2N3O2S2/c1-21(18)12-17-10-8(20-12)7(6-2-4-19-5-3-6)15-11(16-10)9(13)14/h6,9H,2-5H2,1H3
InChIKeyXICULKYTIXKZNP-UHFFFAOYSA-N
MW333.39 g/mol
LogP2.66
Rot. Bonds3

About 5-(difluoromethyl)-2-methylsulfinyl-7-(oxan-4-yl)-[1,3]thiazolo[4,5-d]pyrimidine

5-(difluoromethyl)-2-methylsulfinyl-7-(oxan-4-yl)-[1,3]thiazolo[4,5-d]pyrimidine (PubChem CID 139355911) has the molecular formula C12H13F2N3O2S2 and a molecular weight of 333.39 g/mol. Its IUPAC name is 5-(difluoromethyl)-2-methylsulfinyl-7-(oxan-4-yl)-[1,3]thiazolo[4,5-d]pyrimidine.

Molecular Properties

Compound Name5-(difluoromethyl)-2-methylsulfinyl-7-(oxan-4-yl)-[1,3]thiazolo[4,5-d]pyrimidine
PubChem CID139355911
Molecular FormulaC12H13F2N3O2S2
Molecular Weight333.39 g/mol
Exact Mass333.04
IUPAC Name5-(difluoromethyl)-2-methylsulfinyl-7-(oxan-4-yl)-[1,3]thiazolo[4,5-d]pyrimidine
SMILESCS(=O)c1nc2nc(C(F)F)nc(C3CCOCC3)c2s1
InChIInChI=1S/C12H13F2N3O2S2/c1-21(18)12-17-10-8(20-12)7(6-2-4-19-5-3-6)15-11(16-10)9(13)14/h6,9H,2-5H2,1H3
InChIKeyXICULKYTIXKZNP-UHFFFAOYSA-N
XLogP2.66
TPSA64.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethyl)-2-methylsulfinyl-7-(oxan-4-yl)-[1,3]thiazolo[4,5-d]pyrimidine?
The IUPAC name of 5-(difluoromethyl)-2-methylsulfinyl-7-(oxan-4-yl)-[1,3]thiazolo[4,5-d]pyrimidine (CID 139355911) is 5-(difluoromethyl)-2-methylsulfinyl-7-(oxan-4-yl)-[1,3]thiazolo[4,5-d]pyrimidine.
What is the SMILES notation for 5-(difluoromethyl)-2-methylsulfinyl-7-(oxan-4-yl)-[1,3]thiazolo[4,5-d]pyrimidine?
The canonical SMILES for 5-(difluoromethyl)-2-methylsulfinyl-7-(oxan-4-yl)-[1,3]thiazolo[4,5-d]pyrimidine is CS(=O)c1nc2nc(C(F)F)nc(C3CCOCC3)c2s1.
What is the InChIKey of 5-(difluoromethyl)-2-methylsulfinyl-7-(oxan-4-yl)-[1,3]thiazolo[4,5-d]pyrimidine?
The InChIKey is XICULKYTIXKZNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2N3O2S2/c1-21(18)12-17-10-8(20-12)7(6-2-4-19-5-3-6)15-11(16-10)9(13)14/h6,9H,2-5H2,1H3.
What are the key properties of 5-(difluoromethyl)-2-methylsulfinyl-7-(oxan-4-yl)-[1,3]thiazolo[4,5-d]pyrimidine?
5-(difluoromethyl)-2-methylsulfinyl-7-(oxan-4-yl)-[1,3]thiazolo[4,5-d]pyrimidine has a molecular weight of 333.39 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethyl)-2-methylsulfinyl-7-(oxan-4-yl)-[1,3]thiazolo[4,5-d]pyrimidine is sourced from PubChem (CID 139355911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).