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

C21H23F2NO3S — CID 69165011

IUPAC8-(3,4-difluorophenyl)-7-heptyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid
SMILESCCCCCCCc1cc(=O)n2c(c1-c1ccc(F)c(F)c1)SCC2C(=O)O
InChIInChI=1S/C21H23F2NO3S/c1-2-3-4-5-6-7-13-11-18(25)24-17(21(26)27)12-28-20(24)19(13)14-8-9-15(22)16(23)10-14/h8-11,17H,2-7,12H2,1H3,(H,26,27)
InChIKeyQAIGBXOBHWDVFH-UHFFFAOYSA-N
MW407.48 g/mol
LogP5.04
Rot. Bonds8

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

8-(3,4-difluorophenyl)-7-heptyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid (PubChem CID 69165011) has the molecular formula C21H23F2NO3S and a molecular weight of 407.48 g/mol. Its IUPAC name is 8-(3,4-difluorophenyl)-7-heptyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name8-(3,4-difluorophenyl)-7-heptyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid
PubChem CID69165011
Molecular FormulaC21H23F2NO3S
Molecular Weight407.48 g/mol
Exact Mass407.14
IUPAC Name8-(3,4-difluorophenyl)-7-heptyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid
SMILESCCCCCCCc1cc(=O)n2c(c1-c1ccc(F)c(F)c1)SCC2C(=O)O
InChIInChI=1S/C21H23F2NO3S/c1-2-3-4-5-6-7-13-11-18(25)24-17(21(26)27)12-28-20(24)19(13)14-8-9-15(22)16(23)10-14/h8-11,17H,2-7,12H2,1H3,(H,26,27)
InChIKeyQAIGBXOBHWDVFH-UHFFFAOYSA-N
XLogP5.04
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.48
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 8-(3,4-difluorophenyl)-7-heptyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid?
The IUPAC name of 8-(3,4-difluorophenyl)-7-heptyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid (CID 69165011) is 8-(3,4-difluorophenyl)-7-heptyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid.
What is the SMILES notation for 8-(3,4-difluorophenyl)-7-heptyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid?
The canonical SMILES for 8-(3,4-difluorophenyl)-7-heptyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid is CCCCCCCc1cc(=O)n2c(c1-c1ccc(F)c(F)c1)SCC2C(=O)O.
What is the InChIKey of 8-(3,4-difluorophenyl)-7-heptyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid?
The InChIKey is QAIGBXOBHWDVFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2NO3S/c1-2-3-4-5-6-7-13-11-18(25)24-17(21(26)27)12-28-20(24)19(13)14-8-9-15(22)16(23)10-14/h8-11,17H,2-7,12H2,1H3,(H,26,27).
What are the key properties of 8-(3,4-difluorophenyl)-7-heptyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid?
8-(3,4-difluorophenyl)-7-heptyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid has a molecular weight of 407.48 g/mol, XLogP of 5.04, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3,4-difluorophenyl)-7-heptyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid is sourced from PubChem (CID 69165011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).