[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 3,4,5-trichloropyridine-2-carboxylate

C14H8Cl3N3O3S — CID 8010174

IUPAC[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 3,4,5-trichloropyridine-2-carboxylate
SMILESCc1csc([C@@H](C#N)C(=O)COC(=O)c2ncc(Cl)c(Cl)c2Cl)n1
InChIInChI=1S/C14H8Cl3N3O3S/c1-6-5-24-13(20-6)7(2-18)9(21)4-23-14(22)12-11(17)10(16)8(15)3-19-12/h3,5,7H,4H2,1H3/t7-/m0/s1
InChIKeyHCWFDXKNXDPLRE-ZETCQYMHSA-N
MW404.66 g/mol
LogP3.84
Rot. Bonds5

About [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 3,4,5-trichloropyridine-2-carboxylate

[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 3,4,5-trichloropyridine-2-carboxylate (PubChem CID 8010174) has the molecular formula C14H8Cl3N3O3S and a molecular weight of 404.66 g/mol. Its IUPAC name is [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 3,4,5-trichloropyridine-2-carboxylate.

Molecular Properties

Compound Name[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 3,4,5-trichloropyridine-2-carboxylate
PubChem CID8010174
Molecular FormulaC14H8Cl3N3O3S
Molecular Weight404.66 g/mol
Exact Mass402.94
IUPAC Name[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 3,4,5-trichloropyridine-2-carboxylate
SMILESCc1csc([C@@H](C#N)C(=O)COC(=O)c2ncc(Cl)c(Cl)c2Cl)n1
InChIInChI=1S/C14H8Cl3N3O3S/c1-6-5-24-13(20-6)7(2-18)9(21)4-23-14(22)12-11(17)10(16)8(15)3-19-12/h3,5,7H,4H2,1H3/t7-/m0/s1
InChIKeyHCWFDXKNXDPLRE-ZETCQYMHSA-N
XLogP3.84
TPSA92.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.66
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 3,4,5-trichloropyridine-2-carboxylate with MolForge

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Related Compounds

[(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 5-chloro-2-fluorobenzoate
CID 8619860
4-(2,6-dichlorophenoxy)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
CID 51077185
[(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-(2-chlorophenoxy)acetate
CID 8940293
[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 40620903
[(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 1H-indazole-3-carboxylate
CID 8010193
[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-[(2-chlorophenyl)methoxy]benzoate
CID 40984819
[(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 3-methylbut-2-enoate
CID 8936558
[(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-(2,5-dimethylpyrrol-1-yl)thiophene-3-carboxylate
CID 9066299
[(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate
CID 8954210
[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] (2R)-2-(4-chlorophenyl)-3-methylbutanoate
CID 8945656
[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 1-hydroxynaphthalene-2-carboxylate
CID 8956707
[(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 5-ethyl-4-methylthiophene-2-carboxylate
CID 8955955

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 3,4,5-trichloropyridine-2-carboxylate?
The IUPAC name of [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 3,4,5-trichloropyridine-2-carboxylate (CID 8010174) is [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 3,4,5-trichloropyridine-2-carboxylate.
What is the SMILES notation for [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 3,4,5-trichloropyridine-2-carboxylate?
The canonical SMILES for [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 3,4,5-trichloropyridine-2-carboxylate is Cc1csc([C@@H](C#N)C(=O)COC(=O)c2ncc(Cl)c(Cl)c2Cl)n1.
What is the InChIKey of [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 3,4,5-trichloropyridine-2-carboxylate?
The InChIKey is HCWFDXKNXDPLRE-ZETCQYMHSA-N. The full InChI is InChI=1S/C14H8Cl3N3O3S/c1-6-5-24-13(20-6)7(2-18)9(21)4-23-14(22)12-11(17)10(16)8(15)3-19-12/h3,5,7H,4H2,1H3/t7-/m0/s1.
What are the key properties of [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 3,4,5-trichloropyridine-2-carboxylate?
[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 3,4,5-trichloropyridine-2-carboxylate has a molecular weight of 404.66 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 3,4,5-trichloropyridine-2-carboxylate is sourced from PubChem (CID 8010174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).