[(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] (E)-3-(2-methylphenyl)prop-2-enoate

C18H16N2O3S — CID 9059740

IUPAC[(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] (E)-3-(2-methylphenyl)prop-2-enoate
SMILESCc1csc([C@H](C#N)C(=O)COC(=O)/C=C/c2ccccc2C)n1
InChIInChI=1S/C18H16N2O3S/c1-12-5-3-4-6-14(12)7-8-17(22)23-10-16(21)15(9-19)18-20-13(2)11-24-18/h3-8,11,15H,10H2,1-2H3/b8-7+/t15-/m1/s1
InChIKeyWRQBTEVCNNXMIP-MVGZEHJDSA-N
MW340.40 g/mol
LogP3.19
Rot. Bonds6

About [(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] (E)-3-(2-methylphenyl)prop-2-enoate

[(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] (E)-3-(2-methylphenyl)prop-2-enoate (PubChem CID 9059740) has the molecular formula C18H16N2O3S and a molecular weight of 340.40 g/mol. Its IUPAC name is [(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] (E)-3-(2-methylphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] (E)-3-(2-methylphenyl)prop-2-enoate
PubChem CID9059740
Molecular FormulaC18H16N2O3S
Molecular Weight340.40 g/mol
Exact Mass340.09
IUPAC Name[(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] (E)-3-(2-methylphenyl)prop-2-enoate
SMILESCc1csc([C@H](C#N)C(=O)COC(=O)/C=C/c2ccccc2C)n1
InChIInChI=1S/C18H16N2O3S/c1-12-5-3-4-6-14(12)7-8-17(22)23-10-16(21)15(9-19)18-20-13(2)11-24-18/h3-8,11,15H,10H2,1-2H3/b8-7+/t15-/m1/s1
InChIKeyWRQBTEVCNNXMIP-MVGZEHJDSA-N
XLogP3.19
TPSA80.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] (E)-3-(2-methylphenyl)prop-2-enoate with MolForge

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Launch Full Analysis

Related Compounds

[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 1-hydroxynaphthalene-2-carboxylate
CID 8956707
[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-(trifluoromethyl)benzoate
CID 8863649
[(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate
CID 8954210
[(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 1H-indazole-3-carboxylate
CID 8010193
[(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
CID 8952432
[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate
CID 8617506
[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 8724410
[(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 3-phenylsulfanylpropanoate
CID 8938933
[(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-(2-chlorophenoxy)acetate
CID 8940293
[(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-(2-benzylphenoxy)acetate
CID 40984805
[(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 5-ethyl-4-methylthiophene-2-carboxylate
CID 8955955
[(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 5-chloro-2-fluorobenzoate
CID 8619860

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] (E)-3-(2-methylphenyl)prop-2-enoate?
The IUPAC name of [(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] (E)-3-(2-methylphenyl)prop-2-enoate (CID 9059740) is [(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] (E)-3-(2-methylphenyl)prop-2-enoate.
What is the SMILES notation for [(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] (E)-3-(2-methylphenyl)prop-2-enoate?
The canonical SMILES for [(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] (E)-3-(2-methylphenyl)prop-2-enoate is Cc1csc([C@H](C#N)C(=O)COC(=O)/C=C/c2ccccc2C)n1.
What is the InChIKey of [(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] (E)-3-(2-methylphenyl)prop-2-enoate?
The InChIKey is WRQBTEVCNNXMIP-MVGZEHJDSA-N. The full InChI is InChI=1S/C18H16N2O3S/c1-12-5-3-4-6-14(12)7-8-17(22)23-10-16(21)15(9-19)18-20-13(2)11-24-18/h3-8,11,15H,10H2,1-2H3/b8-7+/t15-/m1/s1.
What are the key properties of [(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] (E)-3-(2-methylphenyl)prop-2-enoate?
[(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] (E)-3-(2-methylphenyl)prop-2-enoate has a molecular weight of 340.40 g/mol, XLogP of 3.19, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] (E)-3-(2-methylphenyl)prop-2-enoate is sourced from PubChem (CID 9059740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).