(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(difluoromethylsulfonyl)benzoate

C15H10F2N2O5S2 — CID 2499379

IUPAC(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(difluoromethylsulfonyl)benzoate
SMILESO=C(OCc1cc(=O)n2ccsc2n1)c1ccc(S(=O)(=O)C(F)F)cc1
InChIInChI=1S/C15H10F2N2O5S2/c16-14(17)26(22,23)11-3-1-9(2-4-11)13(21)24-8-10-7-12(20)19-5-6-25-15(19)18-10/h1-7,14H,8H2
InChIKeyCVPBHKLCSHCWON-UHFFFAOYSA-N
MW400.38 g/mol
LogP2.11
Rot. Bonds5

About (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(difluoromethylsulfonyl)benzoate

(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(difluoromethylsulfonyl)benzoate (PubChem CID 2499379) has the molecular formula C15H10F2N2O5S2 and a molecular weight of 400.38 g/mol. Its IUPAC name is (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(difluoromethylsulfonyl)benzoate.

Molecular Properties

Compound Name(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(difluoromethylsulfonyl)benzoate
PubChem CID2499379
Molecular FormulaC15H10F2N2O5S2
Molecular Weight400.38 g/mol
Exact Mass400.00
IUPAC Name(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(difluoromethylsulfonyl)benzoate
SMILESO=C(OCc1cc(=O)n2ccsc2n1)c1ccc(S(=O)(=O)C(F)F)cc1
InChIInChI=1S/C15H10F2N2O5S2/c16-14(17)26(22,23)11-3-1-9(2-4-11)13(21)24-8-10-7-12(20)19-5-6-25-15(19)18-10/h1-7,14H,8H2
InChIKeyCVPBHKLCSHCWON-UHFFFAOYSA-N
XLogP2.11
TPSA94.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.38
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(difluoromethylsulfonyl)benzoate?
The IUPAC name of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(difluoromethylsulfonyl)benzoate (CID 2499379) is (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(difluoromethylsulfonyl)benzoate.
What is the SMILES notation for (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(difluoromethylsulfonyl)benzoate?
The canonical SMILES for (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(difluoromethylsulfonyl)benzoate is O=C(OCc1cc(=O)n2ccsc2n1)c1ccc(S(=O)(=O)C(F)F)cc1.
What is the InChIKey of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(difluoromethylsulfonyl)benzoate?
The InChIKey is CVPBHKLCSHCWON-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F2N2O5S2/c16-14(17)26(22,23)11-3-1-9(2-4-11)13(21)24-8-10-7-12(20)19-5-6-25-15(19)18-10/h1-7,14H,8H2.
What are the key properties of (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(difluoromethylsulfonyl)benzoate?
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(difluoromethylsulfonyl)benzoate has a molecular weight of 400.38 g/mol, XLogP of 2.11, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(difluoromethylsulfonyl)benzoate is sourced from PubChem (CID 2499379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).