(E)-N-ethyl-N-(2-methylprop-2-enyl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide

C13H18N2OS — CID 51076164

IUPAC(E)-N-ethyl-N-(2-methylprop-2-enyl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
SMILESC=C(C)CN(CC)C(=O)/C=C/c1csc(C)n1
InChIInChI=1S/C13H18N2OS/c1-5-15(8-10(2)3)13(16)7-6-12-9-17-11(4)14-12/h6-7,9H,2,5,8H2,1,3-4H3/b7-6+
InChIKeyNSLDCRWIWZFWJY-VOTSOKGWSA-N
MW250.37 g/mol
LogP2.89
Rot. Bonds5

About (E)-N-ethyl-N-(2-methylprop-2-enyl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide

(E)-N-ethyl-N-(2-methylprop-2-enyl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide (PubChem CID 51076164) has the molecular formula C13H18N2OS and a molecular weight of 250.37 g/mol. Its IUPAC name is (E)-N-ethyl-N-(2-methylprop-2-enyl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-ethyl-N-(2-methylprop-2-enyl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
PubChem CID51076164
Molecular FormulaC13H18N2OS
Molecular Weight250.37 g/mol
Exact Mass250.11
IUPAC Name(E)-N-ethyl-N-(2-methylprop-2-enyl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide
SMILESC=C(C)CN(CC)C(=O)/C=C/c1csc(C)n1
InChIInChI=1S/C13H18N2OS/c1-5-15(8-10(2)3)13(16)7-6-12-9-17-11(4)14-12/h6-7,9H,2,5,8H2,1,3-4H3/b7-6+
InChIKeyNSLDCRWIWZFWJY-VOTSOKGWSA-N
XLogP2.89
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-ethyl-N-(2-methylprop-2-enyl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide?
The IUPAC name of (E)-N-ethyl-N-(2-methylprop-2-enyl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide (CID 51076164) is (E)-N-ethyl-N-(2-methylprop-2-enyl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-ethyl-N-(2-methylprop-2-enyl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide?
The canonical SMILES for (E)-N-ethyl-N-(2-methylprop-2-enyl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide is C=C(C)CN(CC)C(=O)/C=C/c1csc(C)n1.
What is the InChIKey of (E)-N-ethyl-N-(2-methylprop-2-enyl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide?
The InChIKey is NSLDCRWIWZFWJY-VOTSOKGWSA-N. The full InChI is InChI=1S/C13H18N2OS/c1-5-15(8-10(2)3)13(16)7-6-12-9-17-11(4)14-12/h6-7,9H,2,5,8H2,1,3-4H3/b7-6+.
What are the key properties of (E)-N-ethyl-N-(2-methylprop-2-enyl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide?
(E)-N-ethyl-N-(2-methylprop-2-enyl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide has a molecular weight of 250.37 g/mol, XLogP of 2.89, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-ethyl-N-(2-methylprop-2-enyl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enamide is sourced from PubChem (CID 51076164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).