(E)-3-[(4,5-dimethyl-1H-imidazol-2-yl)sulfanyl]-1-(4-methylphenyl)prop-2-en-1-one

C15H16N2OS — CID 134185462

IUPAC(E)-3-[(4,5-dimethyl-1H-imidazol-2-yl)sulfanyl]-1-(4-methylphenyl)prop-2-en-1-one
SMILESCc1ccc(C(=O)/C=C/Sc2nc(C)c(C)[nH]2)cc1
InChIInChI=1S/C15H16N2OS/c1-10-4-6-13(7-5-10)14(18)8-9-19-15-16-11(2)12(3)17-15/h4-9H,1-3H3,(H,16,17)/b9-8+
InChIKeyQNEDHACPFMITGP-CMDGGOBGSA-N
MW272.37 g/mol
LogP3.82
Rot. Bonds4

About (E)-3-[(4,5-dimethyl-1H-imidazol-2-yl)sulfanyl]-1-(4-methylphenyl)prop-2-en-1-one

(E)-3-[(4,5-dimethyl-1H-imidazol-2-yl)sulfanyl]-1-(4-methylphenyl)prop-2-en-1-one (PubChem CID 134185462) has the molecular formula C15H16N2OS and a molecular weight of 272.37 g/mol. Its IUPAC name is (E)-3-[(4,5-dimethyl-1H-imidazol-2-yl)sulfanyl]-1-(4-methylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[(4,5-dimethyl-1H-imidazol-2-yl)sulfanyl]-1-(4-methylphenyl)prop-2-en-1-one
PubChem CID134185462
Molecular FormulaC15H16N2OS
Molecular Weight272.37 g/mol
Exact Mass272.10
IUPAC Name(E)-3-[(4,5-dimethyl-1H-imidazol-2-yl)sulfanyl]-1-(4-methylphenyl)prop-2-en-1-one
SMILESCc1ccc(C(=O)/C=C/Sc2nc(C)c(C)[nH]2)cc1
InChIInChI=1S/C15H16N2OS/c1-10-4-6-13(7-5-10)14(18)8-9-19-15-16-11(2)12(3)17-15/h4-9H,1-3H3,(H,16,17)/b9-8+
InChIKeyQNEDHACPFMITGP-CMDGGOBGSA-N
XLogP3.82
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 53.82
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

(E)-1-(4-methylphenyl)-3-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]sulfanylprop-2-en-1-one
CID 5370790
(E)-1-(4-chlorophenyl)-3-(4-methylphenyl)sulfanylprop-2-en-1-one
CID 5378306
1-(4-chlorophenyl)-3-(4-methylphenyl)sulfanylprop-2-en-1-one
CID 625657
(Z)-3-(1H-benzimidazol-2-ylsulfanyl)-1-(4-bromophenyl)prop-2-en-1-one
CID 23267326
(Z)-1-(4-methylphenyl)-3-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]prop-2-en-1-one
CID 27046696
(E)-3-(2-chloro-4-fluorophenyl)sulfanyl-1-(4-methylphenyl)prop-2-en-1-one
CID 6162153
(E)-1-(4-fluorophenyl)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]prop-2-en-1-one
CID 129175102
(Z)-1-(4-methylphenyl)pent-2-en-1-one
CID 11672749
2-[(4,5-dimethyl-1H-imidazol-2-yl)sulfanyl]-1-phenylpropan-1-one
CID 134066880
1-(4-chlorophenyl)-3-methylsulfanylprop-2-en-1-one
CID 71412264
(E)-4-(4-methylphenyl)-4-oxobut-2-enenitrile
CID 15563567
1-(4-methylphenyl)-4-naphthalen-2-ylbut-2-ene-1,4-dione
CID 139710300

Frequently Asked Questions

What is the IUPAC name of (E)-3-[(4,5-dimethyl-1H-imidazol-2-yl)sulfanyl]-1-(4-methylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-[(4,5-dimethyl-1H-imidazol-2-yl)sulfanyl]-1-(4-methylphenyl)prop-2-en-1-one (CID 134185462) is (E)-3-[(4,5-dimethyl-1H-imidazol-2-yl)sulfanyl]-1-(4-methylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[(4,5-dimethyl-1H-imidazol-2-yl)sulfanyl]-1-(4-methylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[(4,5-dimethyl-1H-imidazol-2-yl)sulfanyl]-1-(4-methylphenyl)prop-2-en-1-one is Cc1ccc(C(=O)/C=C/Sc2nc(C)c(C)[nH]2)cc1.
What is the InChIKey of (E)-3-[(4,5-dimethyl-1H-imidazol-2-yl)sulfanyl]-1-(4-methylphenyl)prop-2-en-1-one?
The InChIKey is QNEDHACPFMITGP-CMDGGOBGSA-N. The full InChI is InChI=1S/C15H16N2OS/c1-10-4-6-13(7-5-10)14(18)8-9-19-15-16-11(2)12(3)17-15/h4-9H,1-3H3,(H,16,17)/b9-8+.
What are the key properties of (E)-3-[(4,5-dimethyl-1H-imidazol-2-yl)sulfanyl]-1-(4-methylphenyl)prop-2-en-1-one?
(E)-3-[(4,5-dimethyl-1H-imidazol-2-yl)sulfanyl]-1-(4-methylphenyl)prop-2-en-1-one has a molecular weight of 272.37 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(4,5-dimethyl-1H-imidazol-2-yl)sulfanyl]-1-(4-methylphenyl)prop-2-en-1-one is sourced from PubChem (CID 134185462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).