[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 3-(3,4-dimethoxyphenyl)propanoate

C19H20N2O5S — CID 8951925

IUPAC[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 3-(3,4-dimethoxyphenyl)propanoate
SMILESCOc1ccc(CCC(=O)OCC(=O)[C@H](C#N)c2nc(C)cs2)cc1OC
InChIInChI=1S/C19H20N2O5S/c1-12-11-27-19(21-12)14(9-20)15(22)10-26-18(23)7-5-13-4-6-16(24-2)17(8-13)25-3/h4,6,8,11,14H,5,7,10H2,1-3H3/t14-/m0/s1
InChIKeyVBNZCIZUWBLFMU-AWEZNQCLSA-N
MW388.45 g/mol
LogP2.82
Rot. Bonds9

About [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 3-(3,4-dimethoxyphenyl)propanoate

[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 3-(3,4-dimethoxyphenyl)propanoate (PubChem CID 8951925) has the molecular formula C19H20N2O5S and a molecular weight of 388.45 g/mol. Its IUPAC name is [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 3-(3,4-dimethoxyphenyl)propanoate.

Molecular Properties

Compound Name[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 3-(3,4-dimethoxyphenyl)propanoate
PubChem CID8951925
Molecular FormulaC19H20N2O5S
Molecular Weight388.45 g/mol
Exact Mass388.11
IUPAC Name[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 3-(3,4-dimethoxyphenyl)propanoate
SMILESCOc1ccc(CCC(=O)OCC(=O)[C@H](C#N)c2nc(C)cs2)cc1OC
InChIInChI=1S/C19H20N2O5S/c1-12-11-27-19(21-12)14(9-20)15(22)10-26-18(23)7-5-13-4-6-16(24-2)17(8-13)25-3/h4,6,8,11,14H,5,7,10H2,1-3H3/t14-/m0/s1
InChIKeyVBNZCIZUWBLFMU-AWEZNQCLSA-N
XLogP2.82
TPSA98.51 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[(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-fluoro-4-methoxybenzoate
CID 8876280
[(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] 2-(2,3-dihydro-1H-inden-5-yl)acetate
CID 9060544
(2S)-3-[2-(3,4-dimethoxyphenyl)ethylimino]-2-(4-methyl-1,3-thiazol-2-yl)propanenitrile
CID 8811492
[(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] 2-[(3,4-dimethylbenzoyl)amino]acetate
CID 8943801
5-(4-ethoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxopentanenitrile
CID 47569743
[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-(3-chlorophenoxy)acetate
CID 8955278
[(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] 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 8023785
[(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-(2,5-dimethylpyrrol-1-yl)thiophene-3-carboxylate
CID 9066299

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 3-(3,4-dimethoxyphenyl)propanoate?
The IUPAC name of [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 3-(3,4-dimethoxyphenyl)propanoate (CID 8951925) is [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 3-(3,4-dimethoxyphenyl)propanoate.
What is the SMILES notation for [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 3-(3,4-dimethoxyphenyl)propanoate?
The canonical SMILES for [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 3-(3,4-dimethoxyphenyl)propanoate is COc1ccc(CCC(=O)OCC(=O)[C@H](C#N)c2nc(C)cs2)cc1OC.
What is the InChIKey of [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 3-(3,4-dimethoxyphenyl)propanoate?
The InChIKey is VBNZCIZUWBLFMU-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H20N2O5S/c1-12-11-27-19(21-12)14(9-20)15(22)10-26-18(23)7-5-13-4-6-16(24-2)17(8-13)25-3/h4,6,8,11,14H,5,7,10H2,1-3H3/t14-/m0/s1.
What are the key properties of [(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 3-(3,4-dimethoxyphenyl)propanoate?
[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 3-(3,4-dimethoxyphenyl)propanoate has a molecular weight of 388.45 g/mol, XLogP of 2.82, 9 rotatable bonds, 0 hydrogen bond donors, and 8 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-(3,4-dimethoxyphenyl)propanoate is sourced from PubChem (CID 8951925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).