methyl 4-[2-[[(E)-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enoyl]amino]ethyl]benzoate

C17H18N2O3S — CID 75407250

IUPACmethyl 4-[2-[[(E)-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enoyl]amino]ethyl]benzoate
SMILESCOC(=O)c1ccc(CCNC(=O)/C=C/c2cnc(C)s2)cc1
InChIInChI=1S/C17H18N2O3S/c1-12-19-11-15(23-12)7-8-16(20)18-10-9-13-3-5-14(6-4-13)17(21)22-2/h3-8,11H,9-10H2,1-2H3,(H,18,20)/b8-7+
InChIKeyKMKUFIYPJDUQSH-BQYQJAHWSA-N
MW330.41 g/mol
LogP2.61
Rot. Bonds6

About methyl 4-[2-[[(E)-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enoyl]amino]ethyl]benzoate

methyl 4-[2-[[(E)-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enoyl]amino]ethyl]benzoate (PubChem CID 75407250) has the molecular formula C17H18N2O3S and a molecular weight of 330.41 g/mol. Its IUPAC name is methyl 4-[2-[[(E)-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enoyl]amino]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[[(E)-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enoyl]amino]ethyl]benzoate
PubChem CID75407250
Molecular FormulaC17H18N2O3S
Molecular Weight330.41 g/mol
Exact Mass330.10
IUPAC Namemethyl 4-[2-[[(E)-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enoyl]amino]ethyl]benzoate
SMILESCOC(=O)c1ccc(CCNC(=O)/C=C/c2cnc(C)s2)cc1
InChIInChI=1S/C17H18N2O3S/c1-12-19-11-15(23-12)7-8-16(20)18-10-9-13-3-5-14(6-4-13)17(21)22-2/h3-8,11H,9-10H2,1-2H3,(H,18,20)/b8-7+
InChIKeyKMKUFIYPJDUQSH-BQYQJAHWSA-N
XLogP2.61
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-[2-[[(E)-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enoyl]amino]ethyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[[(E)-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enoyl]amino]ethyl]benzoate?
The IUPAC name of methyl 4-[2-[[(E)-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enoyl]amino]ethyl]benzoate (CID 75407250) is methyl 4-[2-[[(E)-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enoyl]amino]ethyl]benzoate.
What is the SMILES notation for methyl 4-[2-[[(E)-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enoyl]amino]ethyl]benzoate?
The canonical SMILES for methyl 4-[2-[[(E)-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enoyl]amino]ethyl]benzoate is COC(=O)c1ccc(CCNC(=O)/C=C/c2cnc(C)s2)cc1.
What is the InChIKey of methyl 4-[2-[[(E)-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enoyl]amino]ethyl]benzoate?
The InChIKey is KMKUFIYPJDUQSH-BQYQJAHWSA-N. The full InChI is InChI=1S/C17H18N2O3S/c1-12-19-11-15(23-12)7-8-16(20)18-10-9-13-3-5-14(6-4-13)17(21)22-2/h3-8,11H,9-10H2,1-2H3,(H,18,20)/b8-7+.
What are the key properties of methyl 4-[2-[[(E)-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enoyl]amino]ethyl]benzoate?
methyl 4-[2-[[(E)-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enoyl]amino]ethyl]benzoate has a molecular weight of 330.41 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[[(E)-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enoyl]amino]ethyl]benzoate is sourced from PubChem (CID 75407250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).