[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-[3-(trifluoromethyl)phenoxy]acetate

C17H13F3N2O4S — CID 8940495

IUPAC[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-[3-(trifluoromethyl)phenoxy]acetate
SMILESCc1csc([C@@H](C#N)C(=O)COC(=O)COc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C17H13F3N2O4S/c1-10-9-27-16(22-10)13(6-21)14(23)7-26-15(24)8-25-12-4-2-3-11(5-12)17(18,19)20/h2-5,9,13H,7-8H2,1H3/t13-/m0/s1
InChIKeySYSJMLAZJCGICY-ZDUSSCGKSA-N
MW398.36 g/mol
LogP3.27
Rot. Bonds7

About [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-[3-(trifluoromethyl)phenoxy]acetate

[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-[3-(trifluoromethyl)phenoxy]acetate (PubChem CID 8940495) has the molecular formula C17H13F3N2O4S and a molecular weight of 398.36 g/mol. Its IUPAC name is [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-[3-(trifluoromethyl)phenoxy]acetate.

Molecular Properties

Compound Name[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-[3-(trifluoromethyl)phenoxy]acetate
PubChem CID8940495
Molecular FormulaC17H13F3N2O4S
Molecular Weight398.36 g/mol
Exact Mass398.05
IUPAC Name[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-[3-(trifluoromethyl)phenoxy]acetate
SMILESCc1csc([C@@H](C#N)C(=O)COC(=O)COc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C17H13F3N2O4S/c1-10-9-27-16(22-10)13(6-21)14(23)7-26-15(24)8-25-12-4-2-3-11(5-12)17(18,19)20/h2-5,9,13H,7-8H2,1H3/t13-/m0/s1
InChIKeySYSJMLAZJCGICY-ZDUSSCGKSA-N
XLogP3.27
TPSA89.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.36
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-[3-(trifluoromethyl)phenoxy]acetate with MolForge

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Related Compounds

[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-(3-chlorophenoxy)acetate
CID 8955278
[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-(trifluoromethyl)benzoate
CID 8863649
[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-(4-methoxyphenyl)acetate
CID 8870357
[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 3-(dimethylamino)benzoate
CID 8010201
4-(2,6-dichlorophenoxy)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
CID 51077185
[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-[(3,4-dimethylbenzoyl)amino]acetate
CID 8943801
[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-[(4-butoxybenzoyl)amino]acetate
CID 40984822
[(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 4-(4-methylphenyl)-4-oxobutanoate
CID 8945915
[(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 3-methylbut-2-enoate
CID 8936558
[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 3-(3,4-dimethoxyphenyl)propanoate
CID 8951925
[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2,3-dihydro-1H-indene-5-carboxylate
CID 8941142
[(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetate
CID 8918747

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-[3-(trifluoromethyl)phenoxy]acetate?
The IUPAC name of [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-[3-(trifluoromethyl)phenoxy]acetate (CID 8940495) is [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-[3-(trifluoromethyl)phenoxy]acetate.
What is the SMILES notation for [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-[3-(trifluoromethyl)phenoxy]acetate?
The canonical SMILES for [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-[3-(trifluoromethyl)phenoxy]acetate is Cc1csc([C@@H](C#N)C(=O)COC(=O)COc2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-[3-(trifluoromethyl)phenoxy]acetate?
The InChIKey is SYSJMLAZJCGICY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H13F3N2O4S/c1-10-9-27-16(22-10)13(6-21)14(23)7-26-15(24)8-25-12-4-2-3-11(5-12)17(18,19)20/h2-5,9,13H,7-8H2,1H3/t13-/m0/s1.
What are the key properties of [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-[3-(trifluoromethyl)phenoxy]acetate?
[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-[3-(trifluoromethyl)phenoxy]acetate has a molecular weight of 398.36 g/mol, XLogP of 3.27, 7 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] 2-[3-(trifluoromethyl)phenoxy]acetate is sourced from PubChem (CID 8940495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).