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

C23H25F2NO5S — CID 24937066

IUPAC(3R)-8-(3,4-difluorophenyl)-7-heptyl-3-methoxycarbonyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-6-carboxylic acid
SMILESCCCCCCCc1c(-c2ccc(F)c(F)c2)c2n(c(=O)c1C(=O)O)[C@H](C(=O)OC)CS2
InChIInChI=1S/C23H25F2NO5S/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)/t17-/m0/s1
InChIKeyHCPVWDZNERHFCP-KRWDZBQOSA-N
MW465.52 g/mol
LogP4.82
Rot. Bonds9

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

(3R)-8-(3,4-difluorophenyl)-7-heptyl-3-methoxycarbonyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-6-carboxylic acid (PubChem CID 24937066) has the molecular formula C23H25F2NO5S and a molecular weight of 465.52 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.

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
PubChem CID24937066
Molecular FormulaC23H25F2NO5S
Molecular Weight465.52 g/mol
Exact Mass465.14
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
SMILESCCCCCCCc1c(-c2ccc(F)c(F)c2)c2n(c(=O)c1C(=O)O)[C@H](C(=O)OC)CS2
InChIInChI=1S/C23H25F2NO5S/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)/t17-/m0/s1
InChIKeyHCPVWDZNERHFCP-KRWDZBQOSA-N
XLogP4.82
TPSA85.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.52
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 (3R)-8-(3,4-difluorophenyl)-7-heptyl-3-methoxycarbonyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-6-carboxylic acid?
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 (CID 24937066) 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.
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?
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 is 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?
The InChIKey is HCPVWDZNERHFCP-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H25F2NO5S/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)/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?
(3R)-8-(3,4-difluorophenyl)-7-heptyl-3-methoxycarbonyl-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-6-carboxylic acid has a molecular weight of 465.52 g/mol, XLogP of 4.82, 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 is sourced from PubChem (CID 24937066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).