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

C18H20N2O3S — CID 75407267

IUPACmethyl 4-[[(E)-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enoyl]amino]-4-phenylbutanoate
SMILESCOC(=O)CCC(NC(=O)/C=C/c1cnc(C)s1)c1ccccc1
InChIInChI=1S/C18H20N2O3S/c1-13-19-12-15(24-13)8-10-17(21)20-16(9-11-18(22)23-2)14-6-4-3-5-7-14/h3-8,10,12,16H,9,11H2,1-2H3,(H,20,21)/b10-8+
InChIKeySIYFUXJRENYEAB-CSKARUKUSA-N
MW344.44 g/mol
LogP3.28
Rot. Bonds7

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

methyl 4-[[(E)-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enoyl]amino]-4-phenylbutanoate (PubChem CID 75407267) has the molecular formula C18H20N2O3S and a molecular weight of 344.44 g/mol. Its IUPAC name is methyl 4-[[(E)-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enoyl]amino]-4-phenylbutanoate.

Molecular Properties

Compound Namemethyl 4-[[(E)-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enoyl]amino]-4-phenylbutanoate
PubChem CID75407267
Molecular FormulaC18H20N2O3S
Molecular Weight344.44 g/mol
Exact Mass344.12
IUPAC Namemethyl 4-[[(E)-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enoyl]amino]-4-phenylbutanoate
SMILESCOC(=O)CCC(NC(=O)/C=C/c1cnc(C)s1)c1ccccc1
InChIInChI=1S/C18H20N2O3S/c1-13-19-12-15(24-13)8-10-17(21)20-16(9-11-18(22)23-2)14-6-4-3-5-7-14/h3-8,10,12,16H,9,11H2,1-2H3,(H,20,21)/b10-8+
InChIKeySIYFUXJRENYEAB-CSKARUKUSA-N
XLogP3.28
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 53.28
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 methyl 4-[[(E)-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enoyl]amino]-4-phenylbutanoate?
The IUPAC name of methyl 4-[[(E)-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enoyl]amino]-4-phenylbutanoate (CID 75407267) is methyl 4-[[(E)-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enoyl]amino]-4-phenylbutanoate.
What is the SMILES notation for methyl 4-[[(E)-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enoyl]amino]-4-phenylbutanoate?
The canonical SMILES for methyl 4-[[(E)-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enoyl]amino]-4-phenylbutanoate is COC(=O)CCC(NC(=O)/C=C/c1cnc(C)s1)c1ccccc1.
What is the InChIKey of methyl 4-[[(E)-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enoyl]amino]-4-phenylbutanoate?
The InChIKey is SIYFUXJRENYEAB-CSKARUKUSA-N. The full InChI is InChI=1S/C18H20N2O3S/c1-13-19-12-15(24-13)8-10-17(21)20-16(9-11-18(22)23-2)14-6-4-3-5-7-14/h3-8,10,12,16H,9,11H2,1-2H3,(H,20,21)/b10-8+.
What are the key properties of methyl 4-[[(E)-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enoyl]amino]-4-phenylbutanoate?
methyl 4-[[(E)-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enoyl]amino]-4-phenylbutanoate has a molecular weight of 344.44 g/mol, XLogP of 3.28, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(E)-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enoyl]amino]-4-phenylbutanoate is sourced from PubChem (CID 75407267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).