(E)-N-(4,5-dihydro-1,3-thiazol-2-yl)-3-(4-methylphenyl)but-2-enamide

C14H16N2OS — CID 50910518

IUPAC(E)-N-(4,5-dihydro-1,3-thiazol-2-yl)-3-(4-methylphenyl)but-2-enamide
SMILESC/C(=C\C(=O)NC1=NCCS1)c1ccc(C)cc1
InChIInChI=1S/C14H16N2OS/c1-10-3-5-12(6-4-10)11(2)9-13(17)16-14-15-7-8-18-14/h3-6,9H,7-8H2,1-2H3,(H,15,16,17)/b11-9+
InChIKeyXMQRGAOHTNLECJ-PKNBQFBNSA-N
MW260.36 g/mol
LogP2.62
Rot. Bonds2

About (E)-N-(4,5-dihydro-1,3-thiazol-2-yl)-3-(4-methylphenyl)but-2-enamide

(E)-N-(4,5-dihydro-1,3-thiazol-2-yl)-3-(4-methylphenyl)but-2-enamide (PubChem CID 50910518) has the molecular formula C14H16N2OS and a molecular weight of 260.36 g/mol. Its IUPAC name is (E)-N-(4,5-dihydro-1,3-thiazol-2-yl)-3-(4-methylphenyl)but-2-enamide.

Molecular Properties

Compound Name(E)-N-(4,5-dihydro-1,3-thiazol-2-yl)-3-(4-methylphenyl)but-2-enamide
PubChem CID50910518
Molecular FormulaC14H16N2OS
Molecular Weight260.36 g/mol
Exact Mass260.10
IUPAC Name(E)-N-(4,5-dihydro-1,3-thiazol-2-yl)-3-(4-methylphenyl)but-2-enamide
SMILESC/C(=C\C(=O)NC1=NCCS1)c1ccc(C)cc1
InChIInChI=1S/C14H16N2OS/c1-10-3-5-12(6-4-10)11(2)9-13(17)16-14-15-7-8-18-14/h3-6,9H,7-8H2,1-2H3,(H,15,16,17)/b11-9+
InChIKeyXMQRGAOHTNLECJ-PKNBQFBNSA-N
XLogP2.62
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 52.62
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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Related Compounds

2-(Benzylsulfanyl)pyrimidin-4-ol
CID 241186
6-Amino-2-[(4-tert-butylbenzyl)sulfanyl]-4-pyrimidinol
CID 135426471
3-(4-tert-butylphenyl)-N-(4,5-dihydro-1,3-thiazol-2-yl)acrylamide
CID 903944
ST50189370
CID 135412240
2-(Benzylsulfanyl)-6-methylpyrimidin-4-ol
CID 135412224
(E)-N-(4,5-dihydro-1,3-thiazol-2-yl)-3-(4-ethylphenyl)prop-2-enamide
CID 50910523
2-(cinnamylthio)-6-ethylpyrimidin-4(3H)-one
CID 135561498
6-ethyl-2-(phenethylthio)pyrimidin-4(3H)-one
CID 135561607
2-{[(E)-2-phenylvinyl]thio}pyrimidin-4(3H)-one
CID 746485
6-methyl-2-{[(E)-2-phenylethenyl]sulfanyl}pyrimidin-4(3H)-one
CID 135449565
N-(4,5-dihydro-1,3-thiazol-2-yl)-3-(4-methylphenyl)acrylamide
CID 897475
N-(4,5-dihydro-1,3-thiazol-2-yl)-3-(4-isopropylphenyl)acrylamide
CID 5416418

Frequently Asked Questions

What is the IUPAC name of (E)-N-(4,5-dihydro-1,3-thiazol-2-yl)-3-(4-methylphenyl)but-2-enamide?
The IUPAC name of (E)-N-(4,5-dihydro-1,3-thiazol-2-yl)-3-(4-methylphenyl)but-2-enamide (CID 50910518) is (E)-N-(4,5-dihydro-1,3-thiazol-2-yl)-3-(4-methylphenyl)but-2-enamide.
What is the SMILES notation for (E)-N-(4,5-dihydro-1,3-thiazol-2-yl)-3-(4-methylphenyl)but-2-enamide?
The canonical SMILES for (E)-N-(4,5-dihydro-1,3-thiazol-2-yl)-3-(4-methylphenyl)but-2-enamide is C/C(=C\C(=O)NC1=NCCS1)c1ccc(C)cc1.
What is the InChIKey of (E)-N-(4,5-dihydro-1,3-thiazol-2-yl)-3-(4-methylphenyl)but-2-enamide?
The InChIKey is XMQRGAOHTNLECJ-PKNBQFBNSA-N. The full InChI is InChI=1S/C14H16N2OS/c1-10-3-5-12(6-4-10)11(2)9-13(17)16-14-15-7-8-18-14/h3-6,9H,7-8H2,1-2H3,(H,15,16,17)/b11-9+.
What are the key properties of (E)-N-(4,5-dihydro-1,3-thiazol-2-yl)-3-(4-methylphenyl)but-2-enamide?
(E)-N-(4,5-dihydro-1,3-thiazol-2-yl)-3-(4-methylphenyl)but-2-enamide has a molecular weight of 260.36 g/mol, XLogP of 2.62, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(4,5-dihydro-1,3-thiazol-2-yl)-3-(4-methylphenyl)but-2-enamide is sourced from PubChem (CID 50910518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).