methyl 6-(3-cyano-4-fluorophenyl)-2-methylsulfanyl-[1,3]thiazolo[4,5-b]pyridine-5-carboxylate

C16H10FN3O2S2 — CID 162530490

IUPACmethyl 6-(3-cyano-4-fluorophenyl)-2-methylsulfanyl-[1,3]thiazolo[4,5-b]pyridine-5-carboxylate
SMILESCOC(=O)c1nc2nc(SC)sc2cc1-c1ccc(F)c(C#N)c1
InChIInChI=1S/C16H10FN3O2S2/c1-22-15(21)13-10(8-3-4-11(17)9(5-8)7-18)6-12-14(19-13)20-16(23-2)24-12/h3-6H,1-2H3
InChIKeyISTHWQLDURCNBW-UHFFFAOYSA-N
MW359.41 g/mol
LogP3.88
Rot. Bonds3

About methyl 6-(3-cyano-4-fluorophenyl)-2-methylsulfanyl-[1,3]thiazolo[4,5-b]pyridine-5-carboxylate

methyl 6-(3-cyano-4-fluorophenyl)-2-methylsulfanyl-[1,3]thiazolo[4,5-b]pyridine-5-carboxylate (PubChem CID 162530490) has the molecular formula C16H10FN3O2S2 and a molecular weight of 359.41 g/mol. Its IUPAC name is methyl 6-(3-cyano-4-fluorophenyl)-2-methylsulfanyl-[1,3]thiazolo[4,5-b]pyridine-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-(3-cyano-4-fluorophenyl)-2-methylsulfanyl-[1,3]thiazolo[4,5-b]pyridine-5-carboxylate
PubChem CID162530490
Molecular FormulaC16H10FN3O2S2
Molecular Weight359.41 g/mol
Exact Mass359.02
IUPAC Namemethyl 6-(3-cyano-4-fluorophenyl)-2-methylsulfanyl-[1,3]thiazolo[4,5-b]pyridine-5-carboxylate
SMILESCOC(=O)c1nc2nc(SC)sc2cc1-c1ccc(F)c(C#N)c1
InChIInChI=1S/C16H10FN3O2S2/c1-22-15(21)13-10(8-3-4-11(17)9(5-8)7-18)6-12-14(19-13)20-16(23-2)24-12/h3-6H,1-2H3
InChIKeyISTHWQLDURCNBW-UHFFFAOYSA-N
XLogP3.88
TPSA75.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.41
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 6-(3-cyano-4-fluorophenyl)-2-methylsulfanyl-[1,3]thiazolo[4,5-b]pyridine-5-carboxylate with MolForge

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Related Compounds

(S)-N-[1-[6-(3-cyano-4-fluorophenyl)-2-methylsulfanyl-[1,3]thiazolo[4,5-b]pyridin-5-yl]-2-(3,5-difluorophenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 162530619
methyl 6-amino-3-(3-cyano-4-fluorophenyl)-5-[3-(2-ethylhexoxy)-3-oxopropyl]sulfanylpyridine-2-carboxylate
CID 162530286
2-fluoro-5-phenylbenzonitrile;methyl 5-amino-2-phenylbenzoate
CID 156849693
methyl 2-(3-cyano-4-fluoroanilino)-1,3-thiazole-5-carboxylate
CID 80571491
2-fluoro-5-(2-methoxyquinolin-3-yl)benzonitrile
CID 155910711
methyl 6-cyano-3-fluoro-2-methylbenzoate
CID 130925173
4-(4-cyano-3-fluorophenyl)-5-(3-fluoro-4-methoxyphenyl)thiophene-2-carboxylic acid
CID 171735132
ethane;methyl 3-cyano-6-methylpyridine-2-carboxylate
CID 142574365
methyl 2-(3-chloro-4-fluorophenyl)-5-methyl-1,3-thiazole-4-carboxylate
CID 113306502
5-(5-amino-1,2-dimethylimidazol-4-yl)-2-fluorobenzonitrile
CID 107936587
2-fluoro-5-(5-methanimidoyl-[1,3]thiazolo[4,5-b]pyridin-6-yl)benzonitrile
CID 166911339
methyl 2-(3-fluoro-4-methylphenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 115327916

Frequently Asked Questions

What is the IUPAC name of methyl 6-(3-cyano-4-fluorophenyl)-2-methylsulfanyl-[1,3]thiazolo[4,5-b]pyridine-5-carboxylate?
The IUPAC name of methyl 6-(3-cyano-4-fluorophenyl)-2-methylsulfanyl-[1,3]thiazolo[4,5-b]pyridine-5-carboxylate (CID 162530490) is methyl 6-(3-cyano-4-fluorophenyl)-2-methylsulfanyl-[1,3]thiazolo[4,5-b]pyridine-5-carboxylate.
What is the SMILES notation for methyl 6-(3-cyano-4-fluorophenyl)-2-methylsulfanyl-[1,3]thiazolo[4,5-b]pyridine-5-carboxylate?
The canonical SMILES for methyl 6-(3-cyano-4-fluorophenyl)-2-methylsulfanyl-[1,3]thiazolo[4,5-b]pyridine-5-carboxylate is COC(=O)c1nc2nc(SC)sc2cc1-c1ccc(F)c(C#N)c1.
What is the InChIKey of methyl 6-(3-cyano-4-fluorophenyl)-2-methylsulfanyl-[1,3]thiazolo[4,5-b]pyridine-5-carboxylate?
The InChIKey is ISTHWQLDURCNBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10FN3O2S2/c1-22-15(21)13-10(8-3-4-11(17)9(5-8)7-18)6-12-14(19-13)20-16(23-2)24-12/h3-6H,1-2H3.
What are the key properties of methyl 6-(3-cyano-4-fluorophenyl)-2-methylsulfanyl-[1,3]thiazolo[4,5-b]pyridine-5-carboxylate?
methyl 6-(3-cyano-4-fluorophenyl)-2-methylsulfanyl-[1,3]thiazolo[4,5-b]pyridine-5-carboxylate has a molecular weight of 359.41 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(3-cyano-4-fluorophenyl)-2-methylsulfanyl-[1,3]thiazolo[4,5-b]pyridine-5-carboxylate is sourced from PubChem (CID 162530490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).