[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (E)-3-phenylprop-2-enoate

C21H18N2O3S — CID 7860662

IUPAC[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (E)-3-phenylprop-2-enoate
SMILESCc1ccc(-c2csc(NC(=O)COC(=O)/C=C/c3ccccc3)n2)cc1
InChIInChI=1S/C21H18N2O3S/c1-15-7-10-17(11-8-15)18-14-27-21(22-18)23-19(24)13-26-20(25)12-9-16-5-3-2-4-6-16/h2-12,14H,13H2,1H3,(H,22,23,24)/b12-9+
InChIKeyYNXJBXJVJYBOKE-FMIVXFBMSA-N
MW378.45 g/mol
LogP4.31
Rot. Bonds6

About [2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (E)-3-phenylprop-2-enoate

[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (E)-3-phenylprop-2-enoate (PubChem CID 7860662) has the molecular formula C21H18N2O3S and a molecular weight of 378.45 g/mol. Its IUPAC name is [2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (E)-3-phenylprop-2-enoate
PubChem CID7860662
Molecular FormulaC21H18N2O3S
Molecular Weight378.45 g/mol
Exact Mass378.10
IUPAC Name[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (E)-3-phenylprop-2-enoate
SMILESCc1ccc(-c2csc(NC(=O)COC(=O)/C=C/c3ccccc3)n2)cc1
InChIInChI=1S/C21H18N2O3S/c1-15-7-10-17(11-8-15)18-14-27-21(22-18)23-19(24)13-26-20(25)12-9-16-5-3-2-4-6-16/h2-12,14H,13H2,1H3,(H,22,23,24)/b12-9+
InChIKeyYNXJBXJVJYBOKE-FMIVXFBMSA-N
XLogP4.31
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 2371445
[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate
CID 2545965
(Z)-N-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]carbamothioyl]-3-phenylprop-2-enamide
CID 2183439
[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 3461741
[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 4256933
[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] 3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate
CID 5083210
[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-benzamidoacetate
CID 7042872
[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] butanoate
CID 2629045
[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-[2-(4-methylphenyl)ethenylsulfonylamino]acetate
CID 4847149
[2-oxo-2-[[4-(4-phenylphenyl)-1,3-thiazol-2-yl]amino]ethyl] 2-methylbenzoate
CID 23989459
[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 7284492
3-(4-methoxyphenyl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 2790166

Frequently Asked Questions

What is the IUPAC name of [2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (E)-3-phenylprop-2-enoate?
The IUPAC name of [2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (E)-3-phenylprop-2-enoate (CID 7860662) is [2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (E)-3-phenylprop-2-enoate?
The canonical SMILES for [2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (E)-3-phenylprop-2-enoate is Cc1ccc(-c2csc(NC(=O)COC(=O)/C=C/c3ccccc3)n2)cc1.
What is the InChIKey of [2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (E)-3-phenylprop-2-enoate?
The InChIKey is YNXJBXJVJYBOKE-FMIVXFBMSA-N. The full InChI is InChI=1S/C21H18N2O3S/c1-15-7-10-17(11-8-15)18-14-27-21(22-18)23-19(24)13-26-20(25)12-9-16-5-3-2-4-6-16/h2-12,14H,13H2,1H3,(H,22,23,24)/b12-9+.
What are the key properties of [2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (E)-3-phenylprop-2-enoate?
[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (E)-3-phenylprop-2-enoate has a molecular weight of 378.45 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 7860662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).