1-[4-(4-chlorophenyl)-2-[(E)-3-phenylprop-2-enyl]sulfanylbut-3-enyl]imidazole

C22H21ClN2S — CID 70630028

IUPAC1-[4-(4-chlorophenyl)-2-[(E)-3-phenylprop-2-enyl]sulfanylbut-3-enyl]imidazole
SMILESClc1ccc(C=CC(Cn2ccnc2)SC/C=C/c2ccccc2)cc1
InChIInChI=1S/C22H21ClN2S/c23-21-11-8-20(9-12-21)10-13-22(17-25-15-14-24-18-25)26-16-4-7-19-5-2-1-3-6-19/h1-15,18,22H,16-17H2/b7-4+,13-10?
InChIKeyZPINLPZTPVIGON-YQHBQRSUSA-N
MW380.94 g/mol
LogP6.07
Rot. Bonds8

About 1-[4-(4-chlorophenyl)-2-[(E)-3-phenylprop-2-enyl]sulfanylbut-3-enyl]imidazole

1-[4-(4-chlorophenyl)-2-[(E)-3-phenylprop-2-enyl]sulfanylbut-3-enyl]imidazole (PubChem CID 70630028) has the molecular formula C22H21ClN2S and a molecular weight of 380.94 g/mol. Its IUPAC name is 1-[4-(4-chlorophenyl)-2-[(E)-3-phenylprop-2-enyl]sulfanylbut-3-enyl]imidazole.

Molecular Properties

Compound Name1-[4-(4-chlorophenyl)-2-[(E)-3-phenylprop-2-enyl]sulfanylbut-3-enyl]imidazole
PubChem CID70630028
Molecular FormulaC22H21ClN2S
Molecular Weight380.94 g/mol
Exact Mass380.11
IUPAC Name1-[4-(4-chlorophenyl)-2-[(E)-3-phenylprop-2-enyl]sulfanylbut-3-enyl]imidazole
SMILESClc1ccc(C=CC(Cn2ccnc2)SC/C=C/c2ccccc2)cc1
InChIInChI=1S/C22H21ClN2S/c23-21-11-8-20(9-12-21)10-13-22(17-25-15-14-24-18-25)26-16-4-7-19-5-2-1-3-6-19/h1-15,18,22H,16-17H2/b7-4+,13-10?
InChIKeyZPINLPZTPVIGON-YQHBQRSUSA-N
XLogP6.07
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.94
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chlorophenyl)-2-[(E)-3-phenylprop-2-enyl]sulfanylbut-3-enyl]imidazole?
The IUPAC name of 1-[4-(4-chlorophenyl)-2-[(E)-3-phenylprop-2-enyl]sulfanylbut-3-enyl]imidazole (CID 70630028) is 1-[4-(4-chlorophenyl)-2-[(E)-3-phenylprop-2-enyl]sulfanylbut-3-enyl]imidazole.
What is the SMILES notation for 1-[4-(4-chlorophenyl)-2-[(E)-3-phenylprop-2-enyl]sulfanylbut-3-enyl]imidazole?
The canonical SMILES for 1-[4-(4-chlorophenyl)-2-[(E)-3-phenylprop-2-enyl]sulfanylbut-3-enyl]imidazole is Clc1ccc(C=CC(Cn2ccnc2)SC/C=C/c2ccccc2)cc1.
What is the InChIKey of 1-[4-(4-chlorophenyl)-2-[(E)-3-phenylprop-2-enyl]sulfanylbut-3-enyl]imidazole?
The InChIKey is ZPINLPZTPVIGON-YQHBQRSUSA-N. The full InChI is InChI=1S/C22H21ClN2S/c23-21-11-8-20(9-12-21)10-13-22(17-25-15-14-24-18-25)26-16-4-7-19-5-2-1-3-6-19/h1-15,18,22H,16-17H2/b7-4+,13-10?.
What are the key properties of 1-[4-(4-chlorophenyl)-2-[(E)-3-phenylprop-2-enyl]sulfanylbut-3-enyl]imidazole?
1-[4-(4-chlorophenyl)-2-[(E)-3-phenylprop-2-enyl]sulfanylbut-3-enyl]imidazole has a molecular weight of 380.94 g/mol, XLogP of 6.07, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chlorophenyl)-2-[(E)-3-phenylprop-2-enyl]sulfanylbut-3-enyl]imidazole is sourced from PubChem (CID 70630028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).