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

C16H18N2O2S — CID 57399273

IUPAC(E)-1-[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]-3-(2-methoxyphenyl)prop-2-en-1-one
SMILESCCNc1nc(C)c(C(=O)/C=C/c2ccccc2OC)s1
InChIInChI=1S/C16H18N2O2S/c1-4-17-16-18-11(2)15(21-16)13(19)10-9-12-7-5-6-8-14(12)20-3/h5-10H,4H2,1-3H3,(H,17,18)/b10-9+
InChIKeyRMWMGGCDEXURGG-MDZDMXLPSA-N
MW302.40 g/mol
LogP3.79
Rot. Bonds6

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

(E)-1-[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]-3-(2-methoxyphenyl)prop-2-en-1-one (PubChem CID 57399273) has the molecular formula C16H18N2O2S and a molecular weight of 302.40 g/mol. Its IUPAC name is (E)-1-[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]-3-(2-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]-3-(2-methoxyphenyl)prop-2-en-1-one
PubChem CID57399273
Molecular FormulaC16H18N2O2S
Molecular Weight302.40 g/mol
Exact Mass302.11
IUPAC Name(E)-1-[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]-3-(2-methoxyphenyl)prop-2-en-1-one
SMILESCCNc1nc(C)c(C(=O)/C=C/c2ccccc2OC)s1
InChIInChI=1S/C16H18N2O2S/c1-4-17-16-18-11(2)15(21-16)13(19)10-9-12-7-5-6-8-14(12)20-3/h5-10H,4H2,1-3H3,(H,17,18)/b10-9+
InChIKeyRMWMGGCDEXURGG-MDZDMXLPSA-N
XLogP3.79
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 53.79
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)-1-[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]-3-(2-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]-3-(2-methoxyphenyl)prop-2-en-1-one (CID 57399273) is (E)-1-[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]-3-(2-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]-3-(2-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]-3-(2-methoxyphenyl)prop-2-en-1-one is CCNc1nc(C)c(C(=O)/C=C/c2ccccc2OC)s1.
What is the InChIKey of (E)-1-[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]-3-(2-methoxyphenyl)prop-2-en-1-one?
The InChIKey is RMWMGGCDEXURGG-MDZDMXLPSA-N. The full InChI is InChI=1S/C16H18N2O2S/c1-4-17-16-18-11(2)15(21-16)13(19)10-9-12-7-5-6-8-14(12)20-3/h5-10H,4H2,1-3H3,(H,17,18)/b10-9+.
What are the key properties of (E)-1-[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]-3-(2-methoxyphenyl)prop-2-en-1-one?
(E)-1-[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]-3-(2-methoxyphenyl)prop-2-en-1-one has a molecular weight of 302.40 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]-3-(2-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 57399273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).