[4-(1,3-dithiolan-2-yl)phenyl] 3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate

C18H16N2O3S2 — CID 75402424

IUPAC[4-(1,3-dithiolan-2-yl)phenyl] 3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
SMILESCc1cc(C(=O)Oc2ccc(C3SCCS3)cc2)c2c(C)noc2n1
InChIInChI=1S/C18H16N2O3S2/c1-10-9-14(15-11(2)20-23-16(15)19-10)17(21)22-13-5-3-12(4-6-13)18-24-7-8-25-18/h3-6,9,18H,7-8H2,1-2H3
InChIKeyHGRDORMDZXQVOZ-UHFFFAOYSA-N
MW372.47 g/mol
LogP4.54
Rot. Bonds3

About [4-(1,3-dithiolan-2-yl)phenyl] 3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate

[4-(1,3-dithiolan-2-yl)phenyl] 3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate (PubChem CID 75402424) has the molecular formula C18H16N2O3S2 and a molecular weight of 372.47 g/mol. Its IUPAC name is [4-(1,3-dithiolan-2-yl)phenyl] 3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate.

Molecular Properties

Compound Name[4-(1,3-dithiolan-2-yl)phenyl] 3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
PubChem CID75402424
Molecular FormulaC18H16N2O3S2
Molecular Weight372.47 g/mol
Exact Mass372.06
IUPAC Name[4-(1,3-dithiolan-2-yl)phenyl] 3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
SMILESCc1cc(C(=O)Oc2ccc(C3SCCS3)cc2)c2c(C)noc2n1
InChIInChI=1S/C18H16N2O3S2/c1-10-9-14(15-11(2)20-23-16(15)19-10)17(21)22-13-5-3-12(4-6-13)18-24-7-8-25-18/h3-6,9,18H,7-8H2,1-2H3
InChIKeyHGRDORMDZXQVOZ-UHFFFAOYSA-N
XLogP4.54
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [4-(1,3-dithiolan-2-yl)phenyl] 3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate with MolForge

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Related Compounds

(4-methoxyphenyl) 6-(2,5-dimethylfuran-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 18145006
(4-fluorophenyl) 3-methyl-6-thiophen-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 24592479
N-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 86955067
phenyl 6-(2-fluorophenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 24603258
(3-methyl-1,2-oxazol-5-yl)methyl 4-(1,3-dithiolan-2-yl)benzoate
CID 33084402
3,6-dimethyl-N-[(1R,2R)-2-phenylcyclobutyl]-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 97218365
(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridin-4-yl)-[(2S)-2-phenylmorpholin-4-yl]methanone
CID 35270139
N-[[2-(methoxymethyl)phenyl]methyl]-3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 32605719
N-tert-butyl-3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 51302068
1-[4-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)piperazin-1-yl]-2-methylpropan-1-one
CID 18160027
(2-oxo-2-propan-2-yloxyethyl) 3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 35732436
N-(2,6-difluorophenyl)-3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 52902662

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-dithiolan-2-yl)phenyl] 3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate?
The IUPAC name of [4-(1,3-dithiolan-2-yl)phenyl] 3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate (CID 75402424) is [4-(1,3-dithiolan-2-yl)phenyl] 3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate.
What is the SMILES notation for [4-(1,3-dithiolan-2-yl)phenyl] 3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate?
The canonical SMILES for [4-(1,3-dithiolan-2-yl)phenyl] 3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate is Cc1cc(C(=O)Oc2ccc(C3SCCS3)cc2)c2c(C)noc2n1.
What is the InChIKey of [4-(1,3-dithiolan-2-yl)phenyl] 3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate?
The InChIKey is HGRDORMDZXQVOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3S2/c1-10-9-14(15-11(2)20-23-16(15)19-10)17(21)22-13-5-3-12(4-6-13)18-24-7-8-25-18/h3-6,9,18H,7-8H2,1-2H3.
What are the key properties of [4-(1,3-dithiolan-2-yl)phenyl] 3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate?
[4-(1,3-dithiolan-2-yl)phenyl] 3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate has a molecular weight of 372.47 g/mol, XLogP of 4.54, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-dithiolan-2-yl)phenyl] 3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate is sourced from PubChem (CID 75402424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).