buta-1,3-diene;(4R,5S)-5-[(E)-but-2-en-2-yl]-4-cyclohexa-1,3-dien-1-yl-2-[(4-methoxyphenyl)methylsulfanyl]-4,5-dihydro-1H-imidazole;ethane

C29H44N2OS — CID 143001483

IUPACbuta-1,3-diene;(4R,5S)-5-[(E)-but-2-en-2-yl]-4-cyclohexa-1,3-dien-1-yl-2-[(4-methoxyphenyl)methylsulfanyl]-4,5-dihydro-1H-imidazole;ethane
SMILESC/C=C(\C)[C@@H]1NC(SCc2ccc(OC)cc2)=N[C@@H]1C1=CC=CCC1.C=CC=C.CC.CC
InChIInChI=1S/C21H26N2OS.C4H6.2C2H6/c1-4-15(2)19-20(17-8-6-5-7-9-17)23-21(22-19)25-14-16-10-12-18(24-3)13-11-16;1-3-4-2;2*1-2/h4-6,8,10-13,19-20H,7,9,14H2,1-3H3,(H,22,23);3-4H,1-2H2;2*1-2H3/b15-4+;;;/t19-,20+;;;/m0.../s1
InChIKeyLBLCDZBEXZXGDL-BZSYYCRUSA-N
MW468.75 g/mol
LogP8.28
Rot. Bonds6

About buta-1,3-diene;(4R,5S)-5-[(E)-but-2-en-2-yl]-4-cyclohexa-1,3-dien-1-yl-2-[(4-methoxyphenyl)methylsulfanyl]-4,5-dihydro-1H-imidazole;ethane

buta-1,3-diene;(4R,5S)-5-[(E)-but-2-en-2-yl]-4-cyclohexa-1,3-dien-1-yl-2-[(4-methoxyphenyl)methylsulfanyl]-4,5-dihydro-1H-imidazole;ethane (PubChem CID 143001483) has the molecular formula C29H44N2OS and a molecular weight of 468.75 g/mol. Its IUPAC name is buta-1,3-diene;(4R,5S)-5-[(E)-but-2-en-2-yl]-4-cyclohexa-1,3-dien-1-yl-2-[(4-methoxyphenyl)methylsulfanyl]-4,5-dihydro-1H-imidazole;ethane.

Molecular Properties

Compound Namebuta-1,3-diene;(4R,5S)-5-[(E)-but-2-en-2-yl]-4-cyclohexa-1,3-dien-1-yl-2-[(4-methoxyphenyl)methylsulfanyl]-4,5-dihydro-1H-imidazole;ethane
PubChem CID143001483
Molecular FormulaC29H44N2OS
Molecular Weight468.75 g/mol
Exact Mass468.32
IUPAC Namebuta-1,3-diene;(4R,5S)-5-[(E)-but-2-en-2-yl]-4-cyclohexa-1,3-dien-1-yl-2-[(4-methoxyphenyl)methylsulfanyl]-4,5-dihydro-1H-imidazole;ethane
SMILESC/C=C(\C)[C@@H]1NC(SCc2ccc(OC)cc2)=N[C@@H]1C1=CC=CCC1.C=CC=C.CC.CC
InChIInChI=1S/C21H26N2OS.C4H6.2C2H6/c1-4-15(2)19-20(17-8-6-5-7-9-17)23-21(22-19)25-14-16-10-12-18(24-3)13-11-16;1-3-4-2;2*1-2/h4-6,8,10-13,19-20H,7,9,14H2,1-3H3,(H,22,23);3-4H,1-2H2;2*1-2H3/b15-4+;;;/t19-,20+;;;/m0.../s1
InChIKeyLBLCDZBEXZXGDL-BZSYYCRUSA-N
XLogP8.28
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.75
LogP ≤ 58.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of buta-1,3-diene;(4R,5S)-5-[(E)-but-2-en-2-yl]-4-cyclohexa-1,3-dien-1-yl-2-[(4-methoxyphenyl)methylsulfanyl]-4,5-dihydro-1H-imidazole;ethane?
The IUPAC name of buta-1,3-diene;(4R,5S)-5-[(E)-but-2-en-2-yl]-4-cyclohexa-1,3-dien-1-yl-2-[(4-methoxyphenyl)methylsulfanyl]-4,5-dihydro-1H-imidazole;ethane (CID 143001483) is buta-1,3-diene;(4R,5S)-5-[(E)-but-2-en-2-yl]-4-cyclohexa-1,3-dien-1-yl-2-[(4-methoxyphenyl)methylsulfanyl]-4,5-dihydro-1H-imidazole;ethane.
What is the SMILES notation for buta-1,3-diene;(4R,5S)-5-[(E)-but-2-en-2-yl]-4-cyclohexa-1,3-dien-1-yl-2-[(4-methoxyphenyl)methylsulfanyl]-4,5-dihydro-1H-imidazole;ethane?
The canonical SMILES for buta-1,3-diene;(4R,5S)-5-[(E)-but-2-en-2-yl]-4-cyclohexa-1,3-dien-1-yl-2-[(4-methoxyphenyl)methylsulfanyl]-4,5-dihydro-1H-imidazole;ethane is C/C=C(\C)[C@@H]1NC(SCc2ccc(OC)cc2)=N[C@@H]1C1=CC=CCC1.C=CC=C.CC.CC.
What is the InChIKey of buta-1,3-diene;(4R,5S)-5-[(E)-but-2-en-2-yl]-4-cyclohexa-1,3-dien-1-yl-2-[(4-methoxyphenyl)methylsulfanyl]-4,5-dihydro-1H-imidazole;ethane?
The InChIKey is LBLCDZBEXZXGDL-BZSYYCRUSA-N. The full InChI is InChI=1S/C21H26N2OS.C4H6.2C2H6/c1-4-15(2)19-20(17-8-6-5-7-9-17)23-21(22-19)25-14-16-10-12-18(24-3)13-11-16;1-3-4-2;2*1-2/h4-6,8,10-13,19-20H,7,9,14H2,1-3H3,(H,22,23);3-4H,1-2H2;2*1-2H3/b15-4+;;;/t19-,20+;;;/m0.../s1.
What are the key properties of buta-1,3-diene;(4R,5S)-5-[(E)-but-2-en-2-yl]-4-cyclohexa-1,3-dien-1-yl-2-[(4-methoxyphenyl)methylsulfanyl]-4,5-dihydro-1H-imidazole;ethane?
buta-1,3-diene;(4R,5S)-5-[(E)-but-2-en-2-yl]-4-cyclohexa-1,3-dien-1-yl-2-[(4-methoxyphenyl)methylsulfanyl]-4,5-dihydro-1H-imidazole;ethane has a molecular weight of 468.75 g/mol, XLogP of 8.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for buta-1,3-diene;(4R,5S)-5-[(E)-but-2-en-2-yl]-4-cyclohexa-1,3-dien-1-yl-2-[(4-methoxyphenyl)methylsulfanyl]-4,5-dihydro-1H-imidazole;ethane is sourced from PubChem (CID 143001483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).