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

C22H25F2NO4S — CID 24937318

IUPAC(2S,3R)-8-(3,4-difluorophenyl)-7-heptyl-2-methoxy-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](OC)[C@H]2C(=O)O
InChIInChI=1S/C22H25F2NO4S/c1-3-4-5-6-7-8-13-12-17(26)25-19(21(27)28)22(29-2)30-20(25)18(13)14-9-10-15(23)16(24)11-14/h9-12,19,22H,3-8H2,1-2H3,(H,27,28)/t19-,22+/m1/s1
InChIKeyIPPMNUUMGZDPET-KNQAVFIVSA-N
MW437.51 g/mol
LogP5.01
Rot. Bonds9

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

(2S,3R)-8-(3,4-difluorophenyl)-7-heptyl-2-methoxy-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid (PubChem CID 24937318) has the molecular formula C22H25F2NO4S and a molecular weight of 437.51 g/mol. Its IUPAC name is (2S,3R)-8-(3,4-difluorophenyl)-7-heptyl-2-methoxy-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3R)-8-(3,4-difluorophenyl)-7-heptyl-2-methoxy-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid
PubChem CID24937318
Molecular FormulaC22H25F2NO4S
Molecular Weight437.51 g/mol
Exact Mass437.15
IUPAC Name(2S,3R)-8-(3,4-difluorophenyl)-7-heptyl-2-methoxy-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](OC)[C@H]2C(=O)O
InChIInChI=1S/C22H25F2NO4S/c1-3-4-5-6-7-8-13-12-17(26)25-19(21(27)28)22(29-2)30-20(25)18(13)14-9-10-15(23)16(24)11-14/h9-12,19,22H,3-8H2,1-2H3,(H,27,28)/t19-,22+/m1/s1
InChIKeyIPPMNUUMGZDPET-KNQAVFIVSA-N
XLogP5.01
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.51
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S,3R)-8-(3,4-difluorophenyl)-7-heptyl-2-methoxy-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 (2S,3R)-8-(3,4-difluorophenyl)-7-heptyl-2-methoxy-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid?
The IUPAC name of (2S,3R)-8-(3,4-difluorophenyl)-7-heptyl-2-methoxy-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid (CID 24937318) is (2S,3R)-8-(3,4-difluorophenyl)-7-heptyl-2-methoxy-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid.
What is the SMILES notation for (2S,3R)-8-(3,4-difluorophenyl)-7-heptyl-2-methoxy-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid?
The canonical SMILES for (2S,3R)-8-(3,4-difluorophenyl)-7-heptyl-2-methoxy-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](OC)[C@H]2C(=O)O.
What is the InChIKey of (2S,3R)-8-(3,4-difluorophenyl)-7-heptyl-2-methoxy-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid?
The InChIKey is IPPMNUUMGZDPET-KNQAVFIVSA-N. The full InChI is InChI=1S/C22H25F2NO4S/c1-3-4-5-6-7-8-13-12-17(26)25-19(21(27)28)22(29-2)30-20(25)18(13)14-9-10-15(23)16(24)11-14/h9-12,19,22H,3-8H2,1-2H3,(H,27,28)/t19-,22+/m1/s1.
What are the key properties of (2S,3R)-8-(3,4-difluorophenyl)-7-heptyl-2-methoxy-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid?
(2S,3R)-8-(3,4-difluorophenyl)-7-heptyl-2-methoxy-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid has a molecular weight of 437.51 g/mol, XLogP of 5.01, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-8-(3,4-difluorophenyl)-7-heptyl-2-methoxy-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylic acid is sourced from PubChem (CID 24937318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).