(3R)-8-(3,4-difluorophenyl)-7-heptyl-3-methoxycarbonyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-6-carboxylic acid;methane

C24H29F2NO5S — CID 143665197

About (3R)-8-(3,4-difluorophenyl)-7-heptyl-3-methoxycarbonyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-6-carboxylic acid;methane

(3R)-8-(3,4-difluorophenyl)-7-heptyl-3-methoxycarbonyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-6-carboxylic acid;methane (PubChem CID 143665197) has the molecular formula C24H29F2NO5S and a molecular weight of 481.56 g/mol. Its IUPAC name is (3R)-8-(3,4-difluorophenyl)-7-heptyl-3-methoxycarbonyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-6-carboxylic acid;methane.

Molecular Properties

• Compound Name: (3R)-8-(3,4-difluorophenyl)-7-heptyl-3-methoxycarbonyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-6-carboxylic acid;methane
• PubChem CID: 143665197
• Molecular Formula: C24H29F2NO5S
• Molecular Weight: 481.56 g/mol
• Exact Mass: 481.17
• IUPAC Name: (3R)-8-(3,4-difluorophenyl)-7-heptyl-3-methoxycarbonyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-6-carboxylic acid;methane
• SMILES: C.CCCCCCCc1c(-c2ccc(F)c(F)c2)c2n(c(=O)c1C(=O)O)[C@H](C(=O)OC)CS2
• InChI: InChI=1S/C23H25F2NO5S.CH4/c1-3-4-5-6-7-8-14-18(13-9-10-15(24)16(25)11-13)21-26(20(27)19(14)22(28)29)17(12-32-21)23(30)31-2;/h9-11,17H,3-8,12H2,1-2H3,(H,28,29);1H4/t17-;/m0./s1
• InChIKey: HXWMFCSUCPLLIT-LMOVPXPDSA-N
• XLogP: 5.46
• TPSA: 85.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.56
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-8-(3,4-difluorophenyl)-7-heptyl-3-methoxycarbonyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-6-carboxylic acid;methane?

The IUPAC name of (3R)-8-(3,4-difluorophenyl)-7-heptyl-3-methoxycarbonyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-6-carboxylic acid;methane (CID 143665197) is (3R)-8-(3,4-difluorophenyl)-7-heptyl-3-methoxycarbonyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-6-carboxylic acid;methane.

What is the SMILES notation for (3R)-8-(3,4-difluorophenyl)-7-heptyl-3-methoxycarbonyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-6-carboxylic acid;methane?

The canonical SMILES for (3R)-8-(3,4-difluorophenyl)-7-heptyl-3-methoxycarbonyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-6-carboxylic acid;methane is C.CCCCCCCc1c(-c2ccc(F)c(F)c2)c2n(c(=O)c1C(=O)O)[C@H](C(=O)OC)CS2.

What is the InChIKey of (3R)-8-(3,4-difluorophenyl)-7-heptyl-3-methoxycarbonyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-6-carboxylic acid;methane?

The InChIKey is HXWMFCSUCPLLIT-LMOVPXPDSA-N. The full InChI is InChI=1S/C23H25F2NO5S.CH4/c1-3-4-5-6-7-8-14-18(13-9-10-15(24)16(25)11-13)21-26(20(27)19(14)22(28)29)17(12-32-21)23(30)31-2;/h9-11,17H,3-8,12H2,1-2H3,(H,28,29);1H4/t17-;/m0./s1.

What are the key properties of (3R)-8-(3,4-difluorophenyl)-7-heptyl-3-methoxycarbonyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-6-carboxylic acid;methane?

(3R)-8-(3,4-difluorophenyl)-7-heptyl-3-methoxycarbonyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-6-carboxylic acid;methane has a molecular weight of 481.56 g/mol, XLogP of 5.46, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-8-(3,4-difluorophenyl)-7-heptyl-3-methoxycarbonyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-6-carboxylic acid;methane is sourced from PubChem (CID 143665197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).