methyl (E)-2-methyl-3-[(4S)-2-phenyl-4,5-dihydro-1,3-thiazol-4-yl]prop-2-enoate

C14H15NO2S — CID 101242566

IUPACmethyl (E)-2-methyl-3-[(4S)-2-phenyl-4,5-dihydro-1,3-thiazol-4-yl]prop-2-enoate
SMILESCOC(=O)/C(C)=C/[C@H]1CSC(c2ccccc2)=N1
InChIInChI=1S/C14H15NO2S/c1-10(14(16)17-2)8-12-9-18-13(15-12)11-6-4-3-5-7-11/h3-8,12H,9H2,1-2H3/b10-8+/t12-/m0/s1
InChIKeyJBYHKYMYGGQPKM-OANVXVOSSA-N
MW261.35 g/mol
LogP2.67
Rot. Bonds3

About methyl (E)-2-methyl-3-[(4S)-2-phenyl-4,5-dihydro-1,3-thiazol-4-yl]prop-2-enoate

methyl (E)-2-methyl-3-[(4S)-2-phenyl-4,5-dihydro-1,3-thiazol-4-yl]prop-2-enoate (PubChem CID 101242566) has the molecular formula C14H15NO2S and a molecular weight of 261.35 g/mol. Its IUPAC name is methyl (E)-2-methyl-3-[(4S)-2-phenyl-4,5-dihydro-1,3-thiazol-4-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-methyl-3-[(4S)-2-phenyl-4,5-dihydro-1,3-thiazol-4-yl]prop-2-enoate
PubChem CID101242566
Molecular FormulaC14H15NO2S
Molecular Weight261.35 g/mol
Exact Mass261.08
IUPAC Namemethyl (E)-2-methyl-3-[(4S)-2-phenyl-4,5-dihydro-1,3-thiazol-4-yl]prop-2-enoate
SMILESCOC(=O)/C(C)=C/[C@H]1CSC(c2ccccc2)=N1
InChIInChI=1S/C14H15NO2S/c1-10(14(16)17-2)8-12-9-18-13(15-12)11-6-4-3-5-7-11/h3-8,12H,9H2,1-2H3/b10-8+/t12-/m0/s1
InChIKeyJBYHKYMYGGQPKM-OANVXVOSSA-N
XLogP2.67
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (4S)-2-phenyl-4,5-dihydro-1,3-thiazole-4-carboxylate
CID 101227988
N-methoxy-2-phenyl-4,5-dihydro-1,3-thiazole-4-carboxamide
CID 64974725
N-(2-methylpropoxy)-2-phenyl-4,5-dihydro-1,3-thiazole-4-carboxamide
CID 82723067
(4S)-4-(2-bromopropan-2-yl)-2-phenyl-4,5-dihydro-1,3-thiazole
CID 125491532
3-methyl-2-[(2-phenyl-4,5-dihydro-1,3-thiazole-4-carbonyl)amino]butanoic acid
CID 43353957
(4S)-4-[2-(dioxaphosphiran-3-yloxy)propan-2-yl]-2-phenyl-4,5-dihydro-1,3-thiazole
CID 102103861
methyl 5-phenyl-4-thia-6-azaspiro[2.4]hept-5-ene-7-carboxylate
CID 11086093
methyl (4S)-2-[4-(4-aminophenyl)phenyl]-4,5-dihydro-1,3-thiazole-4-carboxylate
CID 102226256
benzyl (4R,5R)-4-(dimethylamino)-2-phenyl-5,6-dihydro-4H-1,3-thiazine-5-carboxylate
CID 11002726
methyl (E)-2-methyl-4-oxo-4-phenylbut-2-enoate
CID 641404
(4R)-2-(4-methylphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 25259748
methyl (E)-2-methyl-3-[(4S,6S)-6-methyl-2-phenyl-1,3-dioxan-4-yl]prop-2-enoate
CID 10989502

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-methyl-3-[(4S)-2-phenyl-4,5-dihydro-1,3-thiazol-4-yl]prop-2-enoate?
The IUPAC name of methyl (E)-2-methyl-3-[(4S)-2-phenyl-4,5-dihydro-1,3-thiazol-4-yl]prop-2-enoate (CID 101242566) is methyl (E)-2-methyl-3-[(4S)-2-phenyl-4,5-dihydro-1,3-thiazol-4-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-2-methyl-3-[(4S)-2-phenyl-4,5-dihydro-1,3-thiazol-4-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-2-methyl-3-[(4S)-2-phenyl-4,5-dihydro-1,3-thiazol-4-yl]prop-2-enoate is COC(=O)/C(C)=C/[C@H]1CSC(c2ccccc2)=N1.
What is the InChIKey of methyl (E)-2-methyl-3-[(4S)-2-phenyl-4,5-dihydro-1,3-thiazol-4-yl]prop-2-enoate?
The InChIKey is JBYHKYMYGGQPKM-OANVXVOSSA-N. The full InChI is InChI=1S/C14H15NO2S/c1-10(14(16)17-2)8-12-9-18-13(15-12)11-6-4-3-5-7-11/h3-8,12H,9H2,1-2H3/b10-8+/t12-/m0/s1.
What are the key properties of methyl (E)-2-methyl-3-[(4S)-2-phenyl-4,5-dihydro-1,3-thiazol-4-yl]prop-2-enoate?
methyl (E)-2-methyl-3-[(4S)-2-phenyl-4,5-dihydro-1,3-thiazol-4-yl]prop-2-enoate has a molecular weight of 261.35 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-methyl-3-[(4S)-2-phenyl-4,5-dihydro-1,3-thiazol-4-yl]prop-2-enoate is sourced from PubChem (CID 101242566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).