(E)-3-(4-methoxyphenyl)-1-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]prop-2-en-1-one

C15H16N2O2S — CID 54584349

IUPAC(E)-3-(4-methoxyphenyl)-1-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]prop-2-en-1-one
SMILESCNc1nc(C)c(C(=O)/C=C/c2ccc(OC)cc2)s1
InChIInChI=1S/C15H16N2O2S/c1-10-14(20-15(16-2)17-10)13(18)9-6-11-4-7-12(19-3)8-5-11/h4-9H,1-3H3,(H,16,17)/b9-6+
InChIKeyVUGWLFGXNFBQBD-RMKNXTFCSA-N
MW288.37 g/mol
LogP3.40
Rot. Bonds5

About (E)-3-(4-methoxyphenyl)-1-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]prop-2-en-1-one

(E)-3-(4-methoxyphenyl)-1-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]prop-2-en-1-one (PubChem CID 54584349) has the molecular formula C15H16N2O2S and a molecular weight of 288.37 g/mol. Its IUPAC name is (E)-3-(4-methoxyphenyl)-1-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-methoxyphenyl)-1-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]prop-2-en-1-one
PubChem CID54584349
Molecular FormulaC15H16N2O2S
Molecular Weight288.37 g/mol
Exact Mass288.09
IUPAC Name(E)-3-(4-methoxyphenyl)-1-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]prop-2-en-1-one
SMILESCNc1nc(C)c(C(=O)/C=C/c2ccc(OC)cc2)s1
InChIInChI=1S/C15H16N2O2S/c1-10-14(20-15(16-2)17-10)13(18)9-6-11-4-7-12(19-3)8-5-11/h4-9H,1-3H3,(H,16,17)/b9-6+
InChIKeyVUGWLFGXNFBQBD-RMKNXTFCSA-N
XLogP3.40
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 53.40
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 (E)-3-(4-methoxyphenyl)-1-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(4-methoxyphenyl)-1-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]prop-2-en-1-one (CID 54584349) is (E)-3-(4-methoxyphenyl)-1-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-methoxyphenyl)-1-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-methoxyphenyl)-1-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]prop-2-en-1-one is CNc1nc(C)c(C(=O)/C=C/c2ccc(OC)cc2)s1.
What is the InChIKey of (E)-3-(4-methoxyphenyl)-1-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]prop-2-en-1-one?
The InChIKey is VUGWLFGXNFBQBD-RMKNXTFCSA-N. The full InChI is InChI=1S/C15H16N2O2S/c1-10-14(20-15(16-2)17-10)13(18)9-6-11-4-7-12(19-3)8-5-11/h4-9H,1-3H3,(H,16,17)/b9-6+.
What are the key properties of (E)-3-(4-methoxyphenyl)-1-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]prop-2-en-1-one?
(E)-3-(4-methoxyphenyl)-1-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]prop-2-en-1-one has a molecular weight of 288.37 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-methoxyphenyl)-1-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]prop-2-en-1-one is sourced from PubChem (CID 54584349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).