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

C17H14F2N2O5S — CID 7284273

IUPAC(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(difluoromethoxy)-3-methoxybenzoate
SMILESCOc1cc(C(=O)OCc2cc(=O)n3c(C)csc3n2)ccc1OC(F)F
InChIInChI=1S/C17H14F2N2O5S/c1-9-8-27-17-20-11(6-14(22)21(9)17)7-25-15(23)10-3-4-12(26-16(18)19)13(5-10)24-2/h3-6,8,16H,7H2,1-2H3
InChIKeyUSKWCCDLMPNBEX-UHFFFAOYSA-N
MW396.37 g/mol
LogP3.03
Rot. Bonds6

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

(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(difluoromethoxy)-3-methoxybenzoate (PubChem CID 7284273) has the molecular formula C17H14F2N2O5S and a molecular weight of 396.37 g/mol. Its IUPAC name is (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(difluoromethoxy)-3-methoxybenzoate.

Molecular Properties

Compound Name(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(difluoromethoxy)-3-methoxybenzoate
PubChem CID7284273
Molecular FormulaC17H14F2N2O5S
Molecular Weight396.37 g/mol
Exact Mass396.06
IUPAC Name(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(difluoromethoxy)-3-methoxybenzoate
SMILESCOc1cc(C(=O)OCc2cc(=O)n3c(C)csc3n2)ccc1OC(F)F
InChIInChI=1S/C17H14F2N2O5S/c1-9-8-27-17-20-11(6-14(22)21(9)17)7-25-15(23)10-3-4-12(26-16(18)19)13(5-10)24-2/h3-6,8,16H,7H2,1-2H3
InChIKeyUSKWCCDLMPNBEX-UHFFFAOYSA-N
XLogP3.03
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.37
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(difluoromethoxy)-3-methoxybenzoate?
The IUPAC name of (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(difluoromethoxy)-3-methoxybenzoate (CID 7284273) is (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(difluoromethoxy)-3-methoxybenzoate.
What is the SMILES notation for (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(difluoromethoxy)-3-methoxybenzoate?
The canonical SMILES for (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(difluoromethoxy)-3-methoxybenzoate is COc1cc(C(=O)OCc2cc(=O)n3c(C)csc3n2)ccc1OC(F)F.
What is the InChIKey of (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(difluoromethoxy)-3-methoxybenzoate?
The InChIKey is USKWCCDLMPNBEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F2N2O5S/c1-9-8-27-17-20-11(6-14(22)21(9)17)7-25-15(23)10-3-4-12(26-16(18)19)13(5-10)24-2/h3-6,8,16H,7H2,1-2H3.
What are the key properties of (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(difluoromethoxy)-3-methoxybenzoate?
(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(difluoromethoxy)-3-methoxybenzoate has a molecular weight of 396.37 g/mol, XLogP of 3.03, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(difluoromethoxy)-3-methoxybenzoate is sourced from PubChem (CID 7284273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).