methyl (4R)-2-phenyl-4-[(1S)-1-phenylprop-2-enyl]-5H-1,3-thiazole-4-carboxylate

C20H19NO2S — CID 155931041

IUPACmethyl (4R)-2-phenyl-4-[(1S)-1-phenylprop-2-enyl]-5H-1,3-thiazole-4-carboxylate
SMILESC=C[C@@H](c1ccccc1)[C@@]1(C(=O)OC)CSC(c2ccccc2)=N1
InChIInChI=1S/C20H19NO2S/c1-3-17(15-10-6-4-7-11-15)20(19(22)23-2)14-24-18(21-20)16-12-8-5-9-13-16/h3-13,17H,1,14H2,2H3/t17-,20+/m0/s1
InChIKeyAOJIGQKNOQSTNI-FXAWDEMLSA-N
MW337.44 g/mol
LogP4.06
Rot. Bonds5

About methyl (4R)-2-phenyl-4-[(1S)-1-phenylprop-2-enyl]-5H-1,3-thiazole-4-carboxylate

methyl (4R)-2-phenyl-4-[(1S)-1-phenylprop-2-enyl]-5H-1,3-thiazole-4-carboxylate (PubChem CID 155931041) has the molecular formula C20H19NO2S and a molecular weight of 337.44 g/mol. Its IUPAC name is methyl (4R)-2-phenyl-4-[(1S)-1-phenylprop-2-enyl]-5H-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl (4R)-2-phenyl-4-[(1S)-1-phenylprop-2-enyl]-5H-1,3-thiazole-4-carboxylate
PubChem CID155931041
Molecular FormulaC20H19NO2S
Molecular Weight337.44 g/mol
Exact Mass337.11
IUPAC Namemethyl (4R)-2-phenyl-4-[(1S)-1-phenylprop-2-enyl]-5H-1,3-thiazole-4-carboxylate
SMILESC=C[C@@H](c1ccccc1)[C@@]1(C(=O)OC)CSC(c2ccccc2)=N1
InChIInChI=1S/C20H19NO2S/c1-3-17(15-10-6-4-7-11-15)20(19(22)23-2)14-24-18(21-20)16-12-8-5-9-13-16/h3-13,17H,1,14H2,2H3/t17-,20+/m0/s1
InChIKeyAOJIGQKNOQSTNI-FXAWDEMLSA-N
XLogP4.06
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (4S)-4-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]-2-phenyl-5H-1,3-thiazole-4-carboxylate
CID 132569234
methyl (4R)-4-[(4-cyanophenyl)methyl]-2-phenyl-5H-1,3-thiazole-4-carboxylate
CID 11975542
ethyl (4S)-4-methyl-2-phenyl-5H-1,3-thiazole-4-carboxylate
CID 11831819
methyl 2-(4-fluorophenyl)-4-methyl-5H-1,3-thiazole-4-carboxylate
CID 69463017
propan-2-yl 4-benzyl-2-(4-methoxyphenyl)-5H-1,3-thiazole-4-carboxylate
CID 10248534
methyl (2R)-2-[(1R)-2-nitro-1-phenylethyl]-5-phenyl-3,4-dihydropyrrole-2-carboxylate
CID 132966127
methyl 5-phenyl-4-thia-6-azaspiro[2.4]hept-5-ene-7-carboxylate
CID 11086093
methyl 1-[(1R)-1-(4-methoxyphenyl)prop-2-enyl]cyclobutane-1-carboxylate
CID 134968785
ethane;methyl 2-phenylbut-3-enoate
CID 177056138
dimethyl 5-oxo-4,6-diphenyl-1,3-dihydropentalene-2,2-dicarboxylate
CID 11165142
methyl (4S)-2-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-[methyl(phenyl)carbamoyl]oxyphenyl]-4-propan-2-yl-5H-1,3-thiazole-4-carboxylate
CID 123373529
dimethyl 2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrolidine-2,5-dicarboxylate
CID 10615591

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-2-phenyl-4-[(1S)-1-phenylprop-2-enyl]-5H-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl (4R)-2-phenyl-4-[(1S)-1-phenylprop-2-enyl]-5H-1,3-thiazole-4-carboxylate (CID 155931041) is methyl (4R)-2-phenyl-4-[(1S)-1-phenylprop-2-enyl]-5H-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl (4R)-2-phenyl-4-[(1S)-1-phenylprop-2-enyl]-5H-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl (4R)-2-phenyl-4-[(1S)-1-phenylprop-2-enyl]-5H-1,3-thiazole-4-carboxylate is C=C[C@@H](c1ccccc1)[C@@]1(C(=O)OC)CSC(c2ccccc2)=N1.
What is the InChIKey of methyl (4R)-2-phenyl-4-[(1S)-1-phenylprop-2-enyl]-5H-1,3-thiazole-4-carboxylate?
The InChIKey is AOJIGQKNOQSTNI-FXAWDEMLSA-N. The full InChI is InChI=1S/C20H19NO2S/c1-3-17(15-10-6-4-7-11-15)20(19(22)23-2)14-24-18(21-20)16-12-8-5-9-13-16/h3-13,17H,1,14H2,2H3/t17-,20+/m0/s1.
What are the key properties of methyl (4R)-2-phenyl-4-[(1S)-1-phenylprop-2-enyl]-5H-1,3-thiazole-4-carboxylate?
methyl (4R)-2-phenyl-4-[(1S)-1-phenylprop-2-enyl]-5H-1,3-thiazole-4-carboxylate has a molecular weight of 337.44 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-2-phenyl-4-[(1S)-1-phenylprop-2-enyl]-5H-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 155931041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).