[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoate

C26H27N3O5S — CID 71953049

IUPAC[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoate
SMILESCOc1ccc(C=CC(=O)NC(C)C(=O)OCc2csc(CC(=O)Nc3ccccc3C)n2)cc1
InChIInChI=1S/C26H27N3O5S/c1-17-6-4-5-7-22(17)29-24(31)14-25-28-20(16-35-25)15-34-26(32)18(2)27-23(30)13-10-19-8-11-21(33-3)12-9-19/h4-13,16,18H,14-15H2,1-3H3,(H,27,30)(H,29,31)
InChIKeyZJNFZVAJAGBHOH-UHFFFAOYSA-N
MW493.59 g/mol
LogP3.90
Rot. Bonds10

About [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoate

[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoate (PubChem CID 71953049) has the molecular formula C26H27N3O5S and a molecular weight of 493.59 g/mol. Its IUPAC name is [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoate.

Molecular Properties

Compound Name[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoate
PubChem CID71953049
Molecular FormulaC26H27N3O5S
Molecular Weight493.59 g/mol
Exact Mass493.17
IUPAC Name[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoate
SMILESCOc1ccc(C=CC(=O)NC(C)C(=O)OCc2csc(CC(=O)Nc3ccccc3C)n2)cc1
InChIInChI=1S/C26H27N3O5S/c1-17-6-4-5-7-22(17)29-24(31)14-25-28-20(16-35-25)15-34-26(32)18(2)27-23(30)13-10-19-8-11-21(33-3)12-9-19/h4-13,16,18H,14-15H2,1-3H3,(H,27,30)(H,29,31)
InChIKeyZJNFZVAJAGBHOH-UHFFFAOYSA-N
XLogP3.90
TPSA106.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.59
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-phenylbutanoate
CID 25163377
[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate
CID 24817952
[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-methoxybenzoate
CID 2648465
[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 4858226
3-(4-methoxyphenyl)-N-(2-methylphenyl)prop-2-enamide
CID 5036068
[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 4-(difluoromethoxy)benzoate
CID 41029966
2-O-[[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 30203910
[2-(2-cyanoanilino)-2-oxoethyl] (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate
CID 7573583
(4-methylphenyl)methyl (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate
CID 7607527
[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-[(3-methoxybenzoyl)amino]acetate
CID 46601597
[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2,4-dihydroxybenzoate
CID 7500956
3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-N-(2-methylphenyl)propanamide
CID 8713953

Frequently Asked Questions

What is the IUPAC name of [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoate?
The IUPAC name of [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoate (CID 71953049) is [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoate.
What is the SMILES notation for [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoate?
The canonical SMILES for [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoate is COc1ccc(C=CC(=O)NC(C)C(=O)OCc2csc(CC(=O)Nc3ccccc3C)n2)cc1.
What is the InChIKey of [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoate?
The InChIKey is ZJNFZVAJAGBHOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O5S/c1-17-6-4-5-7-22(17)29-24(31)14-25-28-20(16-35-25)15-34-26(32)18(2)27-23(30)13-10-19-8-11-21(33-3)12-9-19/h4-13,16,18H,14-15H2,1-3H3,(H,27,30)(H,29,31).
What are the key properties of [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoate?
[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoate has a molecular weight of 493.59 g/mol, XLogP of 3.90, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoate is sourced from PubChem (CID 71953049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).