(Z)-3-(1H-benzimidazol-2-ylsulfanyl)-1-(4-bromophenyl)prop-2-en-1-one

C16H11BrN2OS — CID 23267326

IUPAC(Z)-3-(1H-benzimidazol-2-ylsulfanyl)-1-(4-bromophenyl)prop-2-en-1-one
SMILESO=C(/C=C\Sc1nc2ccccc2[nH]1)c1ccc(Br)cc1
InChIInChI=1S/C16H11BrN2OS/c17-12-7-5-11(6-8-12)15(20)9-10-21-16-18-13-3-1-2-4-14(13)19-16/h1-10H,(H,18,19)/b10-9-
InChIKeyCLBWQOVXUUVEJM-KTKRTIGZSA-N
MW359.25 g/mol
LogP4.81
Rot. Bonds4

About (Z)-3-(1H-benzimidazol-2-ylsulfanyl)-1-(4-bromophenyl)prop-2-en-1-one

(Z)-3-(1H-benzimidazol-2-ylsulfanyl)-1-(4-bromophenyl)prop-2-en-1-one (PubChem CID 23267326) has the molecular formula C16H11BrN2OS and a molecular weight of 359.25 g/mol. Its IUPAC name is (Z)-3-(1H-benzimidazol-2-ylsulfanyl)-1-(4-bromophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-(1H-benzimidazol-2-ylsulfanyl)-1-(4-bromophenyl)prop-2-en-1-one
PubChem CID23267326
Molecular FormulaC16H11BrN2OS
Molecular Weight359.25 g/mol
Exact Mass357.98
IUPAC Name(Z)-3-(1H-benzimidazol-2-ylsulfanyl)-1-(4-bromophenyl)prop-2-en-1-one
SMILESO=C(/C=C\Sc1nc2ccccc2[nH]1)c1ccc(Br)cc1
InChIInChI=1S/C16H11BrN2OS/c17-12-7-5-11(6-8-12)15(20)9-10-21-16-18-13-3-1-2-4-14(13)19-16/h1-10H,(H,18,19)/b10-9-
InChIKeyCLBWQOVXUUVEJM-KTKRTIGZSA-N
XLogP4.81
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.25
LogP ≤ 54.81
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-[(E)-2-chloroethenyl]sulfanyl-1H-benzimidazole
CID 131246595
N'-[2-(1H-benzimidazol-2-ylsulfanyl)propanoyl]-4-bromobenzohydrazide
CID 15783145
(E)-3-[(4,5-dimethyl-1H-imidazol-2-yl)sulfanyl]-1-(4-methylphenyl)prop-2-en-1-one
CID 134185462
(2S)-2-(1H-benzimidazol-2-ylsulfanyl)-N-(4-bromophenyl)propanamide
CID 7756095
2-(1H-benzimidazol-2-ylsulfanyl)-5-bromobenzoic acid
CID 114896212
N-[4-(1H-benzimidazol-2-yl)phenyl]-4-bromobenzamide
CID 3011124
4-(1H-benzimidazol-2-ylsulfanyl)-N-hydroxybutanamide
CID 165347848
1H-benzimidazol-2-ylsulfanyl acetate
CID 57284841
(Z)-2-(1H-benzimidazol-2-ylsulfanyl)but-2-enedioic acid
CID 70436655
1H-benzimidazol-2-yl thiohypoiodite
CID 142014861
[4-(1H-benzimidazole-2-carbonyl)phenyl]-(1H-benzimidazol-2-yl)methanone
CID 70019507
3-(1H-benzimidazol-2-ylsulfanyl)propanoic acid
CID 720877

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(1H-benzimidazol-2-ylsulfanyl)-1-(4-bromophenyl)prop-2-en-1-one?
The IUPAC name of (Z)-3-(1H-benzimidazol-2-ylsulfanyl)-1-(4-bromophenyl)prop-2-en-1-one (CID 23267326) is (Z)-3-(1H-benzimidazol-2-ylsulfanyl)-1-(4-bromophenyl)prop-2-en-1-one.
What is the SMILES notation for (Z)-3-(1H-benzimidazol-2-ylsulfanyl)-1-(4-bromophenyl)prop-2-en-1-one?
The canonical SMILES for (Z)-3-(1H-benzimidazol-2-ylsulfanyl)-1-(4-bromophenyl)prop-2-en-1-one is O=C(/C=C\Sc1nc2ccccc2[nH]1)c1ccc(Br)cc1.
What is the InChIKey of (Z)-3-(1H-benzimidazol-2-ylsulfanyl)-1-(4-bromophenyl)prop-2-en-1-one?
The InChIKey is CLBWQOVXUUVEJM-KTKRTIGZSA-N. The full InChI is InChI=1S/C16H11BrN2OS/c17-12-7-5-11(6-8-12)15(20)9-10-21-16-18-13-3-1-2-4-14(13)19-16/h1-10H,(H,18,19)/b10-9-.
What are the key properties of (Z)-3-(1H-benzimidazol-2-ylsulfanyl)-1-(4-bromophenyl)prop-2-en-1-one?
(Z)-3-(1H-benzimidazol-2-ylsulfanyl)-1-(4-bromophenyl)prop-2-en-1-one has a molecular weight of 359.25 g/mol, XLogP of 4.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(1H-benzimidazol-2-ylsulfanyl)-1-(4-bromophenyl)prop-2-en-1-one is sourced from PubChem (CID 23267326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).