methyl 3-[[(E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]-3-phenylpropanoate

C24H24N2O4S — CID 24612144

IUPACmethyl 3-[[(E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]-3-phenylpropanoate
SMILESCOC(=O)CC(NC(=O)/C=C/c1ccccc1OCc1csc(C)n1)c1ccccc1
InChIInChI=1S/C24H24N2O4S/c1-17-25-20(16-31-17)15-30-22-11-7-6-10-19(22)12-13-23(27)26-21(14-24(28)29-2)18-8-4-3-5-9-18/h3-13,16,21H,14-15H2,1-2H3,(H,26,27)/b13-12+
InChIKeyMVUUBRWMODBSKY-OUKQBFOZSA-N
MW436.53 g/mol
LogP4.46
Rot. Bonds9

About methyl 3-[[(E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]-3-phenylpropanoate

methyl 3-[[(E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]-3-phenylpropanoate (PubChem CID 24612144) has the molecular formula C24H24N2O4S and a molecular weight of 436.53 g/mol. Its IUPAC name is methyl 3-[[(E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 3-[[(E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]-3-phenylpropanoate
PubChem CID24612144
Molecular FormulaC24H24N2O4S
Molecular Weight436.53 g/mol
Exact Mass436.15
IUPAC Namemethyl 3-[[(E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]-3-phenylpropanoate
SMILESCOC(=O)CC(NC(=O)/C=C/c1ccccc1OCc1csc(C)n1)c1ccccc1
InChIInChI=1S/C24H24N2O4S/c1-17-25-20(16-31-17)15-30-22-11-7-6-10-19(22)12-13-23(27)26-21(14-24(28)29-2)18-8-4-3-5-9-18/h3-13,16,21H,14-15H2,1-2H3,(H,26,27)/b13-12+
InChIKeyMVUUBRWMODBSKY-OUKQBFOZSA-N
XLogP4.46
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.53
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-[1-(3,4,5-trimethoxyphenyl)ethyl]prop-2-enamide
CID 55709301
(E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N'-(2,3,4,5,6-pentafluorophenyl)prop-2-enehydrazide
CID 26053287
(E)-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 43072529
(E)-N-hexyl-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 46538160
(E)-N-(benzimidazol-1-yl)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 24669672
methyl 3-[benzyl-[(E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]propanoate
CID 55514232
(E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-[1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]prop-2-enamide
CID 46463413
(E)-N-[2-(diethylamino)-2-oxoethyl]-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 48532439
(E)-N-(4-fluoro-2-methylphenyl)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 24594483
(E)-N-(4-methylsulfonylphenyl)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 43039021
(E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-[4-(propan-2-ylsulfamoyl)phenyl]prop-2-enamide
CID 16598565
(E)-N-[(3-fluorophenyl)methyl]-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 46424886

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl 3-[[(E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]-3-phenylpropanoate (CID 24612144) is methyl 3-[[(E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl 3-[[(E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl 3-[[(E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]-3-phenylpropanoate is COC(=O)CC(NC(=O)/C=C/c1ccccc1OCc1csc(C)n1)c1ccccc1.
What is the InChIKey of methyl 3-[[(E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]-3-phenylpropanoate?
The InChIKey is MVUUBRWMODBSKY-OUKQBFOZSA-N. The full InChI is InChI=1S/C24H24N2O4S/c1-17-25-20(16-31-17)15-30-22-11-7-6-10-19(22)12-13-23(27)26-21(14-24(28)29-2)18-8-4-3-5-9-18/h3-13,16,21H,14-15H2,1-2H3,(H,26,27)/b13-12+.
What are the key properties of methyl 3-[[(E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]-3-phenylpropanoate?
methyl 3-[[(E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]-3-phenylpropanoate has a molecular weight of 436.53 g/mol, XLogP of 4.46, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 24612144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).