4-[3-(difluoromethoxy)phenyl]-2-ethoxy-6-(1-methyl-6-oxo-3-pyridinyl)-[1,3]thiazolo[4,5-b]pyridin-5-one

C21H17F2N3O4S — CID 175731482

IUPAC4-[3-(difluoromethoxy)phenyl]-2-ethoxy-6-(1-methyl-6-oxo-3-pyridinyl)-[1,3]thiazolo[4,5-b]pyridin-5-one
SMILESCCOc1nc2c(cc(-c3ccc(=O)n(C)c3)c(=O)n2-c2cccc(OC(F)F)c2)s1
InChIInChI=1S/C21H17F2N3O4S/c1-3-29-21-24-18-16(31-21)10-15(12-7-8-17(27)25(2)11-12)19(28)26(18)13-5-4-6-14(9-13)30-20(22)23/h4-11,20H,3H2,1-2H3
InChIKeyMBUYGQUVZDTTAU-UHFFFAOYSA-N
MW445.45 g/mol
LogP3.81
Rot. Bonds6

About 4-[3-(difluoromethoxy)phenyl]-2-ethoxy-6-(1-methyl-6-oxo-3-pyridinyl)-[1,3]thiazolo[4,5-b]pyridin-5-one

4-[3-(difluoromethoxy)phenyl]-2-ethoxy-6-(1-methyl-6-oxo-3-pyridinyl)-[1,3]thiazolo[4,5-b]pyridin-5-one (PubChem CID 175731482) has the molecular formula C21H17F2N3O4S and a molecular weight of 445.45 g/mol. Its IUPAC name is 4-[3-(difluoromethoxy)phenyl]-2-ethoxy-6-(1-methyl-6-oxo-3-pyridinyl)-[1,3]thiazolo[4,5-b]pyridin-5-one.

Molecular Properties

Compound Name4-[3-(difluoromethoxy)phenyl]-2-ethoxy-6-(1-methyl-6-oxo-3-pyridinyl)-[1,3]thiazolo[4,5-b]pyridin-5-one
PubChem CID175731482
Molecular FormulaC21H17F2N3O4S
Molecular Weight445.45 g/mol
Exact Mass445.09
IUPAC Name4-[3-(difluoromethoxy)phenyl]-2-ethoxy-6-(1-methyl-6-oxo-3-pyridinyl)-[1,3]thiazolo[4,5-b]pyridin-5-one
SMILESCCOc1nc2c(cc(-c3ccc(=O)n(C)c3)c(=O)n2-c2cccc(OC(F)F)c2)s1
InChIInChI=1S/C21H17F2N3O4S/c1-3-29-21-24-18-16(31-21)10-15(12-7-8-17(27)25(2)11-12)19(28)26(18)13-5-4-6-14(9-13)30-20(22)23/h4-11,20H,3H2,1-2H3
InChIKeyMBUYGQUVZDTTAU-UHFFFAOYSA-N
XLogP3.81
TPSA75.35 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.45
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(difluoromethoxy)phenyl]-2-ethoxy-6-(1-methyl-6-oxo-3-pyridinyl)-[1,3]thiazolo[4,5-b]pyridin-5-one?
The IUPAC name of 4-[3-(difluoromethoxy)phenyl]-2-ethoxy-6-(1-methyl-6-oxo-3-pyridinyl)-[1,3]thiazolo[4,5-b]pyridin-5-one (CID 175731482) is 4-[3-(difluoromethoxy)phenyl]-2-ethoxy-6-(1-methyl-6-oxo-3-pyridinyl)-[1,3]thiazolo[4,5-b]pyridin-5-one.
What is the SMILES notation for 4-[3-(difluoromethoxy)phenyl]-2-ethoxy-6-(1-methyl-6-oxo-3-pyridinyl)-[1,3]thiazolo[4,5-b]pyridin-5-one?
The canonical SMILES for 4-[3-(difluoromethoxy)phenyl]-2-ethoxy-6-(1-methyl-6-oxo-3-pyridinyl)-[1,3]thiazolo[4,5-b]pyridin-5-one is CCOc1nc2c(cc(-c3ccc(=O)n(C)c3)c(=O)n2-c2cccc(OC(F)F)c2)s1.
What is the InChIKey of 4-[3-(difluoromethoxy)phenyl]-2-ethoxy-6-(1-methyl-6-oxo-3-pyridinyl)-[1,3]thiazolo[4,5-b]pyridin-5-one?
The InChIKey is MBUYGQUVZDTTAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2N3O4S/c1-3-29-21-24-18-16(31-21)10-15(12-7-8-17(27)25(2)11-12)19(28)26(18)13-5-4-6-14(9-13)30-20(22)23/h4-11,20H,3H2,1-2H3.
What are the key properties of 4-[3-(difluoromethoxy)phenyl]-2-ethoxy-6-(1-methyl-6-oxo-3-pyridinyl)-[1,3]thiazolo[4,5-b]pyridin-5-one?
4-[3-(difluoromethoxy)phenyl]-2-ethoxy-6-(1-methyl-6-oxo-3-pyridinyl)-[1,3]thiazolo[4,5-b]pyridin-5-one has a molecular weight of 445.45 g/mol, XLogP of 3.81, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(difluoromethoxy)phenyl]-2-ethoxy-6-(1-methyl-6-oxo-3-pyridinyl)-[1,3]thiazolo[4,5-b]pyridin-5-one is sourced from PubChem (CID 175731482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).