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

C22H25F2NO3S — CID 24937442

IUPAC(2R,3R)-8-(3,4-difluorophenyl)-7-heptyl-2-methyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid
SMILESCCCCCCCc1cc(=O)n2c(c1-c1ccc(F)c(F)c1)S[C@H](C)[C@H]2C(=O)O
InChIInChI=1S/C22H25F2NO3S/c1-3-4-5-6-7-8-14-12-18(26)25-20(22(27)28)13(2)29-21(25)19(14)15-9-10-16(23)17(24)11-15/h9-13,20H,3-8H2,1-2H3,(H,27,28)/t13-,20+/m1/s1
InChIKeyLUTANBBNKAIBMK-XCLFUZPHSA-N
MW421.51 g/mol
LogP5.43
Rot. Bonds8

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

(2R,3R)-8-(3,4-difluorophenyl)-7-heptyl-2-methyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid (PubChem CID 24937442) has the molecular formula C22H25F2NO3S and a molecular weight of 421.51 g/mol. Its IUPAC name is (2R,3R)-8-(3,4-difluorophenyl)-7-heptyl-2-methyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3R)-8-(3,4-difluorophenyl)-7-heptyl-2-methyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid
PubChem CID24937442
Molecular FormulaC22H25F2NO3S
Molecular Weight421.51 g/mol
Exact Mass421.15
IUPAC Name(2R,3R)-8-(3,4-difluorophenyl)-7-heptyl-2-methyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid
SMILESCCCCCCCc1cc(=O)n2c(c1-c1ccc(F)c(F)c1)S[C@H](C)[C@H]2C(=O)O
InChIInChI=1S/C22H25F2NO3S/c1-3-4-5-6-7-8-14-12-18(26)25-20(22(27)28)13(2)29-21(25)19(14)15-9-10-16(23)17(24)11-15/h9-13,20H,3-8H2,1-2H3,(H,27,28)/t13-,20+/m1/s1
InChIKeyLUTANBBNKAIBMK-XCLFUZPHSA-N
XLogP5.43
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.51
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-8-(3,4-difluorophenyl)-7-heptyl-2-methyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid?
The IUPAC name of (2R,3R)-8-(3,4-difluorophenyl)-7-heptyl-2-methyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid (CID 24937442) is (2R,3R)-8-(3,4-difluorophenyl)-7-heptyl-2-methyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid.
What is the SMILES notation for (2R,3R)-8-(3,4-difluorophenyl)-7-heptyl-2-methyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid?
The canonical SMILES for (2R,3R)-8-(3,4-difluorophenyl)-7-heptyl-2-methyl-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)S[C@H](C)[C@H]2C(=O)O.
What is the InChIKey of (2R,3R)-8-(3,4-difluorophenyl)-7-heptyl-2-methyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid?
The InChIKey is LUTANBBNKAIBMK-XCLFUZPHSA-N. The full InChI is InChI=1S/C22H25F2NO3S/c1-3-4-5-6-7-8-14-12-18(26)25-20(22(27)28)13(2)29-21(25)19(14)15-9-10-16(23)17(24)11-15/h9-13,20H,3-8H2,1-2H3,(H,27,28)/t13-,20+/m1/s1.
What are the key properties of (2R,3R)-8-(3,4-difluorophenyl)-7-heptyl-2-methyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid?
(2R,3R)-8-(3,4-difluorophenyl)-7-heptyl-2-methyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid has a molecular weight of 421.51 g/mol, XLogP of 5.43, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-8-(3,4-difluorophenyl)-7-heptyl-2-methyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid is sourced from PubChem (CID 24937442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).