(4-methoxyphenyl)-(2-prop-2-enylsulfanylbenzimidazol-1-yl)methanone

C18H16N2O2S — CID 4228084

IUPAC(4-methoxyphenyl)-(2-prop-2-enylsulfanylbenzimidazol-1-yl)methanone
SMILESC=CCSc1nc2ccccc2n1C(=O)c1ccc(OC)cc1
InChIInChI=1S/C18H16N2O2S/c1-3-12-23-18-19-15-6-4-5-7-16(15)20(18)17(21)13-8-10-14(22-2)11-9-13/h3-11H,1,12H2,2H3
InChIKeyTXTMDUDBLGPCIW-UHFFFAOYSA-N
MW324.41 g/mol
LogP4.01
Rot. Bonds5

About (4-methoxyphenyl)-(2-prop-2-enylsulfanylbenzimidazol-1-yl)methanone

(4-methoxyphenyl)-(2-prop-2-enylsulfanylbenzimidazol-1-yl)methanone (PubChem CID 4228084) has the molecular formula C18H16N2O2S and a molecular weight of 324.41 g/mol. Its IUPAC name is (4-methoxyphenyl)-(2-prop-2-enylsulfanylbenzimidazol-1-yl)methanone.

Molecular Properties

Compound Name(4-methoxyphenyl)-(2-prop-2-enylsulfanylbenzimidazol-1-yl)methanone
PubChem CID4228084
Molecular FormulaC18H16N2O2S
Molecular Weight324.41 g/mol
Exact Mass324.09
IUPAC Name(4-methoxyphenyl)-(2-prop-2-enylsulfanylbenzimidazol-1-yl)methanone
SMILESC=CCSc1nc2ccccc2n1C(=O)c1ccc(OC)cc1
InChIInChI=1S/C18H16N2O2S/c1-3-12-23-18-19-15-6-4-5-7-16(15)20(18)17(21)13-8-10-14(22-2)11-9-13/h3-11H,1,12H2,2H3
InChIKeyTXTMDUDBLGPCIW-UHFFFAOYSA-N
XLogP4.01
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2-tert-butylbenzimidazol-1-yl)-(4-methoxyphenyl)methanone
CID 134133618
4-methoxy-N'-[2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetyl]benzohydrazide
CID 42089104
2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanyl-N,N-bis(prop-2-enyl)acetamide
CID 5220329
N-[(4-methoxyphenyl)carbamoyl]-2-(1-prop-2-enylbenzimidazol-2-yl)sulfanylacetamide
CID 16518067
(4-methoxyphenyl)-[2-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]sulfanylbenzimidazol-1-yl]methanone
CID 132938450
1-[2-[(4-fluorophenyl)methylsulfanyl]benzimidazol-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 3717605
1-[4-[4-[(2-prop-2-enylsulfanylbenzimidazol-1-yl)methyl]piperazin-1-yl]phenyl]ethanone
CID 4882290
2-[1-[2-(4-methoxyphenyl)-2-oxoethyl]benzimidazol-2-yl]sulfanyl-N-(2-methylbutan-2-yl)acetamide
CID 3224836
1-benzyl-2-prop-2-enylsulfanylbenzimidazole
CID 46731894
[4-(4-methoxybenzoyl)piperazin-1-yl]-phenylmethanone
CID 3150576
1-(4-methylphenyl)sulfonyl-2-prop-2-enylsulfanylbenzimidazole
CID 4642224
(2-ethylsulfanylbenzimidazol-1-yl)-naphthalen-1-ylmethanone
CID 880169

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)-(2-prop-2-enylsulfanylbenzimidazol-1-yl)methanone?
The IUPAC name of (4-methoxyphenyl)-(2-prop-2-enylsulfanylbenzimidazol-1-yl)methanone (CID 4228084) is (4-methoxyphenyl)-(2-prop-2-enylsulfanylbenzimidazol-1-yl)methanone.
What is the SMILES notation for (4-methoxyphenyl)-(2-prop-2-enylsulfanylbenzimidazol-1-yl)methanone?
The canonical SMILES for (4-methoxyphenyl)-(2-prop-2-enylsulfanylbenzimidazol-1-yl)methanone is C=CCSc1nc2ccccc2n1C(=O)c1ccc(OC)cc1.
What is the InChIKey of (4-methoxyphenyl)-(2-prop-2-enylsulfanylbenzimidazol-1-yl)methanone?
The InChIKey is TXTMDUDBLGPCIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O2S/c1-3-12-23-18-19-15-6-4-5-7-16(15)20(18)17(21)13-8-10-14(22-2)11-9-13/h3-11H,1,12H2,2H3.
What are the key properties of (4-methoxyphenyl)-(2-prop-2-enylsulfanylbenzimidazol-1-yl)methanone?
(4-methoxyphenyl)-(2-prop-2-enylsulfanylbenzimidazol-1-yl)methanone has a molecular weight of 324.41 g/mol, XLogP of 4.01, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)-(2-prop-2-enylsulfanylbenzimidazol-1-yl)methanone is sourced from PubChem (CID 4228084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).