(E)-3-(4-tert-butylphenyl)-N-(4,5-dihydro-1,3-thiazol-2-yl)prop-2-enamide

C16H20N2OS — CID 903944

IUPAC(E)-3-(4-tert-butylphenyl)-N-(4,5-dihydro-1,3-thiazol-2-yl)prop-2-enamide
SMILESCC(C)(C)c1ccc(/C=C/C(=O)NC2=NCCS2)cc1
InChIInChI=1S/C16H20N2OS/c1-16(2,3)13-7-4-12(5-8-13)6-9-14(19)18-15-17-10-11-20-15/h4-9H,10-11H2,1-3H3,(H,17,18,19)/b9-6+
InChIKeyMKBNQMCQEMJHFS-RMKNXTFCSA-N
MW288.42 g/mol
LogP3.22
Rot. Bonds2

About (E)-3-(4-tert-butylphenyl)-N-(4,5-dihydro-1,3-thiazol-2-yl)prop-2-enamide

(E)-3-(4-tert-butylphenyl)-N-(4,5-dihydro-1,3-thiazol-2-yl)prop-2-enamide (PubChem CID 903944) has the molecular formula C16H20N2OS and a molecular weight of 288.42 g/mol. Its IUPAC name is (E)-3-(4-tert-butylphenyl)-N-(4,5-dihydro-1,3-thiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-tert-butylphenyl)-N-(4,5-dihydro-1,3-thiazol-2-yl)prop-2-enamide
PubChem CID903944
Molecular FormulaC16H20N2OS
Molecular Weight288.42 g/mol
Exact Mass288.13
IUPAC Name(E)-3-(4-tert-butylphenyl)-N-(4,5-dihydro-1,3-thiazol-2-yl)prop-2-enamide
SMILESCC(C)(C)c1ccc(/C=C/C(=O)NC2=NCCS2)cc1
InChIInChI=1S/C16H20N2OS/c1-16(2,3)13-7-4-12(5-8-13)6-9-14(19)18-15-17-10-11-20-15/h4-9H,10-11H2,1-3H3,(H,17,18,19)/b9-6+
InChIKeyMKBNQMCQEMJHFS-RMKNXTFCSA-N
XLogP3.22
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.42
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-tert-butylphenyl)-N-(4,5-dihydro-1,3-thiazol-2-yl)prop-2-enamide?
The IUPAC name of (E)-3-(4-tert-butylphenyl)-N-(4,5-dihydro-1,3-thiazol-2-yl)prop-2-enamide (CID 903944) is (E)-3-(4-tert-butylphenyl)-N-(4,5-dihydro-1,3-thiazol-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(4-tert-butylphenyl)-N-(4,5-dihydro-1,3-thiazol-2-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(4-tert-butylphenyl)-N-(4,5-dihydro-1,3-thiazol-2-yl)prop-2-enamide is CC(C)(C)c1ccc(/C=C/C(=O)NC2=NCCS2)cc1.
What is the InChIKey of (E)-3-(4-tert-butylphenyl)-N-(4,5-dihydro-1,3-thiazol-2-yl)prop-2-enamide?
The InChIKey is MKBNQMCQEMJHFS-RMKNXTFCSA-N. The full InChI is InChI=1S/C16H20N2OS/c1-16(2,3)13-7-4-12(5-8-13)6-9-14(19)18-15-17-10-11-20-15/h4-9H,10-11H2,1-3H3,(H,17,18,19)/b9-6+.
What are the key properties of (E)-3-(4-tert-butylphenyl)-N-(4,5-dihydro-1,3-thiazol-2-yl)prop-2-enamide?
(E)-3-(4-tert-butylphenyl)-N-(4,5-dihydro-1,3-thiazol-2-yl)prop-2-enamide has a molecular weight of 288.42 g/mol, XLogP of 3.22, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-tert-butylphenyl)-N-(4,5-dihydro-1,3-thiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 903944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).