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

C22H20N2O3S — CID 24981001

IUPAC[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (E)-3-phenylprop-2-enoate
SMILESCc1ccccc1NC(=O)Cc1nc(COC(=O)/C=C/c2ccccc2)cs1
InChIInChI=1S/C22H20N2O3S/c1-16-7-5-6-10-19(16)24-20(25)13-21-23-18(15-28-21)14-27-22(26)12-11-17-8-3-2-4-9-17/h2-12,15H,13-14H2,1H3,(H,24,25)/b12-11+
InChIKeyXJKINLCAYZXYIQ-VAWYXSNFSA-N
MW392.48 g/mol
LogP4.39
Rot. Bonds7

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

[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (E)-3-phenylprop-2-enoate (PubChem CID 24981001) has the molecular formula C22H20N2O3S and a molecular weight of 392.48 g/mol. Its IUPAC name is [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (E)-3-phenylprop-2-enoate
PubChem CID24981001
Molecular FormulaC22H20N2O3S
Molecular Weight392.48 g/mol
Exact Mass392.12
IUPAC Name[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (E)-3-phenylprop-2-enoate
SMILESCc1ccccc1NC(=O)Cc1nc(COC(=O)/C=C/c2ccccc2)cs1
InChIInChI=1S/C22H20N2O3S/c1-16-7-5-6-10-19(16)24-20(25)13-21-23-18(15-28-21)14-27-22(26)12-11-17-8-3-2-4-9-17/h2-12,15H,13-14H2,1H3,(H,24,25)/b12-11+
InChIKeyXJKINLCAYZXYIQ-VAWYXSNFSA-N
XLogP4.39
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 54.39
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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Frequently Asked Questions

What is the IUPAC name of [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (E)-3-phenylprop-2-enoate?
The IUPAC name of [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (E)-3-phenylprop-2-enoate (CID 24981001) is [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (E)-3-phenylprop-2-enoate?
The canonical SMILES for [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (E)-3-phenylprop-2-enoate is Cc1ccccc1NC(=O)Cc1nc(COC(=O)/C=C/c2ccccc2)cs1.
What is the InChIKey of [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (E)-3-phenylprop-2-enoate?
The InChIKey is XJKINLCAYZXYIQ-VAWYXSNFSA-N. The full InChI is InChI=1S/C22H20N2O3S/c1-16-7-5-6-10-19(16)24-20(25)13-21-23-18(15-28-21)14-27-22(26)12-11-17-8-3-2-4-9-17/h2-12,15H,13-14H2,1H3,(H,24,25)/b12-11+.
What are the key properties of [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (E)-3-phenylprop-2-enoate?
[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (E)-3-phenylprop-2-enoate has a molecular weight of 392.48 g/mol, XLogP of 4.39, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 24981001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).