methyl (3S)-8-(3,4-difluorophenyl)-7-heptyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate

C22H25F2NO3S — CID 59741048

IUPACmethyl (3S)-8-(3,4-difluorophenyl)-7-heptyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate
SMILESCCCCCCCc1cc(=O)n2c(c1-c1ccc(F)c(F)c1)SC[C@@H]2C(=O)OC
InChIInChI=1S/C22H25F2NO3S/c1-3-4-5-6-7-8-14-12-19(26)25-18(22(27)28-2)13-29-21(25)20(14)15-9-10-16(23)17(24)11-15/h9-12,18H,3-8,13H2,1-2H3/t18-/m1/s1
InChIKeyXVWGWHXTAOOZTF-GOSISDBHSA-N
MW421.51 g/mol
LogP5.13
Rot. Bonds8

About methyl (3S)-8-(3,4-difluorophenyl)-7-heptyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate

methyl (3S)-8-(3,4-difluorophenyl)-7-heptyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate (PubChem CID 59741048) has the molecular formula C22H25F2NO3S and a molecular weight of 421.51 g/mol. Its IUPAC name is methyl (3S)-8-(3,4-difluorophenyl)-7-heptyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-8-(3,4-difluorophenyl)-7-heptyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate
PubChem CID59741048
Molecular FormulaC22H25F2NO3S
Molecular Weight421.51 g/mol
Exact Mass421.15
IUPAC Namemethyl (3S)-8-(3,4-difluorophenyl)-7-heptyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate
SMILESCCCCCCCc1cc(=O)n2c(c1-c1ccc(F)c(F)c1)SC[C@@H]2C(=O)OC
InChIInChI=1S/C22H25F2NO3S/c1-3-4-5-6-7-8-14-12-19(26)25-18(22(27)28-2)13-29-21(25)20(14)15-9-10-16(23)17(24)11-15/h9-12,18H,3-8,13H2,1-2H3/t18-/m1/s1
InChIKeyXVWGWHXTAOOZTF-GOSISDBHSA-N
XLogP5.13
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.51
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-8-(3,4-difluorophenyl)-7-heptyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate?
The IUPAC name of methyl (3S)-8-(3,4-difluorophenyl)-7-heptyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate (CID 59741048) is methyl (3S)-8-(3,4-difluorophenyl)-7-heptyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate.
What is the SMILES notation for methyl (3S)-8-(3,4-difluorophenyl)-7-heptyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate?
The canonical SMILES for methyl (3S)-8-(3,4-difluorophenyl)-7-heptyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate is CCCCCCCc1cc(=O)n2c(c1-c1ccc(F)c(F)c1)SC[C@@H]2C(=O)OC.
What is the InChIKey of methyl (3S)-8-(3,4-difluorophenyl)-7-heptyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate?
The InChIKey is XVWGWHXTAOOZTF-GOSISDBHSA-N. The full InChI is InChI=1S/C22H25F2NO3S/c1-3-4-5-6-7-8-14-12-19(26)25-18(22(27)28-2)13-29-21(25)20(14)15-9-10-16(23)17(24)11-15/h9-12,18H,3-8,13H2,1-2H3/t18-/m1/s1.
What are the key properties of methyl (3S)-8-(3,4-difluorophenyl)-7-heptyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate?
methyl (3S)-8-(3,4-difluorophenyl)-7-heptyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate has a molecular weight of 421.51 g/mol, XLogP of 5.13, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-8-(3,4-difluorophenyl)-7-heptyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate is sourced from PubChem (CID 59741048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).