(5S)-5-[(2E,4Z)-hexa-2,4-dien-3-yl]-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-4,5-dihydro-1H-imidazole

C17H19F3N2S — CID 143001536

IUPAC(5S)-5-[(2E,4Z)-hexa-2,4-dien-3-yl]-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-4,5-dihydro-1H-imidazole
SMILESC/C=C\C(=C/C)[C@H]1CN=C(SCc2cccc(C(F)(F)F)c2)N1
InChIInChI=1S/C17H19F3N2S/c1-3-6-13(4-2)15-10-21-16(22-15)23-11-12-7-5-8-14(9-12)17(18,19)20/h3-9,15H,10-11H2,1-2H3,(H,21,22)/b6-3-,13-4+/t15-/m1/s1
InChIKeyKMLUNQJCXJDYBQ-MWTVRDJTSA-N
MW340.41 g/mol
LogP4.79
Rot. Bonds4

About (5S)-5-[(2E,4Z)-hexa-2,4-dien-3-yl]-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-4,5-dihydro-1H-imidazole

(5S)-5-[(2E,4Z)-hexa-2,4-dien-3-yl]-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-4,5-dihydro-1H-imidazole (PubChem CID 143001536) has the molecular formula C17H19F3N2S and a molecular weight of 340.41 g/mol. Its IUPAC name is (5S)-5-[(2E,4Z)-hexa-2,4-dien-3-yl]-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-4,5-dihydro-1H-imidazole.

Molecular Properties

Compound Name(5S)-5-[(2E,4Z)-hexa-2,4-dien-3-yl]-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-4,5-dihydro-1H-imidazole
PubChem CID143001536
Molecular FormulaC17H19F3N2S
Molecular Weight340.41 g/mol
Exact Mass340.12
IUPAC Name(5S)-5-[(2E,4Z)-hexa-2,4-dien-3-yl]-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-4,5-dihydro-1H-imidazole
SMILESC/C=C\C(=C/C)[C@H]1CN=C(SCc2cccc(C(F)(F)F)c2)N1
InChIInChI=1S/C17H19F3N2S/c1-3-6-13(4-2)15-10-21-16(22-15)23-11-12-7-5-8-14(9-12)17(18,19)20/h3-9,15H,10-11H2,1-2H3,(H,21,22)/b6-3-,13-4+/t15-/m1/s1
InChIKeyKMLUNQJCXJDYBQ-MWTVRDJTSA-N
XLogP4.79
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.41
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-6-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-2,4-dihydro-1H-1,3,5-triazine
CID 134097269
4,4,7,7-tetramethyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-5,6-dihydro-1H-1,3-diazepine;hydrate;hydrochloride
CID 2797331
N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]hydroxylamine
CID 105456998
4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-5,6,7,8-tetrahydro-4aH-quinazolin-2-one
CID 78457932
5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1H-1,2,4-triazole
CID 1490765
3-cyclohexyl-4-methyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
CID 17303270
4-cyclopropyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-amine
CID 39076201
N-methyl-N-pyrrolidin-3-yl-2-[3-(trifluoromethyl)phenyl]acetamide;hydrochloride
CID 119553639
1-cyclopentyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]tetrazole
CID 52520611
3-[[3-(trifluoromethyl)phenyl]methylsulfanylmethyl]azetidine
CID 66289904
5-[(E)-2-(4-fluorophenyl)ethenyl]-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1H-1,2,4-triazole
CID 16620106
3-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]methylsulfanyl]benzoic acid
CID 88838454

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(2E,4Z)-hexa-2,4-dien-3-yl]-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-4,5-dihydro-1H-imidazole?
The IUPAC name of (5S)-5-[(2E,4Z)-hexa-2,4-dien-3-yl]-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-4,5-dihydro-1H-imidazole (CID 143001536) is (5S)-5-[(2E,4Z)-hexa-2,4-dien-3-yl]-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-4,5-dihydro-1H-imidazole.
What is the SMILES notation for (5S)-5-[(2E,4Z)-hexa-2,4-dien-3-yl]-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-4,5-dihydro-1H-imidazole?
The canonical SMILES for (5S)-5-[(2E,4Z)-hexa-2,4-dien-3-yl]-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-4,5-dihydro-1H-imidazole is C/C=C\C(=C/C)[C@H]1CN=C(SCc2cccc(C(F)(F)F)c2)N1.
What is the InChIKey of (5S)-5-[(2E,4Z)-hexa-2,4-dien-3-yl]-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-4,5-dihydro-1H-imidazole?
The InChIKey is KMLUNQJCXJDYBQ-MWTVRDJTSA-N. The full InChI is InChI=1S/C17H19F3N2S/c1-3-6-13(4-2)15-10-21-16(22-15)23-11-12-7-5-8-14(9-12)17(18,19)20/h3-9,15H,10-11H2,1-2H3,(H,21,22)/b6-3-,13-4+/t15-/m1/s1.
What are the key properties of (5S)-5-[(2E,4Z)-hexa-2,4-dien-3-yl]-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-4,5-dihydro-1H-imidazole?
(5S)-5-[(2E,4Z)-hexa-2,4-dien-3-yl]-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-4,5-dihydro-1H-imidazole has a molecular weight of 340.41 g/mol, XLogP of 4.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[(2E,4Z)-hexa-2,4-dien-3-yl]-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-4,5-dihydro-1H-imidazole is sourced from PubChem (CID 143001536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).