1-(1,3-benzodioxol-5-yl)-2-(1-methyl-5-phenylimidazol-2-yl)sulfanylethanone

C19H16N2O3S — CID 40671169

IUPAC1-(1,3-benzodioxol-5-yl)-2-(1-methyl-5-phenylimidazol-2-yl)sulfanylethanone
SMILESCn1c(-c2ccccc2)cnc1SCC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H16N2O3S/c1-21-15(13-5-3-2-4-6-13)10-20-19(21)25-11-16(22)14-7-8-17-18(9-14)24-12-23-17/h2-10H,11-12H2,1H3
InChIKeyYHICVNFPQVNZLF-UHFFFAOYSA-N
MW352.42 g/mol
LogP3.79
Rot. Bonds5

About 1-(1,3-benzodioxol-5-yl)-2-(1-methyl-5-phenylimidazol-2-yl)sulfanylethanone

1-(1,3-benzodioxol-5-yl)-2-(1-methyl-5-phenylimidazol-2-yl)sulfanylethanone (PubChem CID 40671169) has the molecular formula C19H16N2O3S and a molecular weight of 352.42 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-2-(1-methyl-5-phenylimidazol-2-yl)sulfanylethanone.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-2-(1-methyl-5-phenylimidazol-2-yl)sulfanylethanone
PubChem CID40671169
Molecular FormulaC19H16N2O3S
Molecular Weight352.42 g/mol
Exact Mass352.09
IUPAC Name1-(1,3-benzodioxol-5-yl)-2-(1-methyl-5-phenylimidazol-2-yl)sulfanylethanone
SMILESCn1c(-c2ccccc2)cnc1SCC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H16N2O3S/c1-21-15(13-5-3-2-4-6-13)10-20-19(21)25-11-16(22)14-7-8-17-18(9-14)24-12-23-17/h2-10H,11-12H2,1H3
InChIKeyYHICVNFPQVNZLF-UHFFFAOYSA-N
XLogP3.79
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_5_A(8)', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(1-methyl-5-phenylimidazol-2-yl)sulfanylethanone
CID 40680000
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methyl-5-phenylimidazol-2-yl)sulfanylacetamide
CID 18569095
1-(1,3-benzodioxol-5-yl)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 4812976
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(5-phenyl-1,3-oxazol-2-yl)sulfanyl]ethanone
CID 100818191
1-(1,3-benzodioxol-5-yl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 17446540
1-(1,3-benzodioxol-5-yl)-2-(1-propylimidazol-2-yl)sulfanylethanone
CID 51113568
N-(1,3-benzodioxol-5-yl)-2-[5-(4-methoxyphenyl)-1-methylimidazol-2-yl]sulfanylacetamide
CID 18569195
1-(1,3-benzodioxol-5-yl)-2-[[4-(furan-2-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2549917
1-(1,3-benzodioxol-5-yl)-2-[[5-benzyl-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 7815537
1-(1,3-benzodioxol-5-yl)-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylethanone
CID 4883677
1-(1,3-benzodioxol-5-yl)-2-[(4-phenyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2218934
2-[[5-(1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dimethoxyphenyl)ethanone
CID 2089602

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-(1-methyl-5-phenylimidazol-2-yl)sulfanylethanone?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-(1-methyl-5-phenylimidazol-2-yl)sulfanylethanone (CID 40671169) is 1-(1,3-benzodioxol-5-yl)-2-(1-methyl-5-phenylimidazol-2-yl)sulfanylethanone.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-2-(1-methyl-5-phenylimidazol-2-yl)sulfanylethanone?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-2-(1-methyl-5-phenylimidazol-2-yl)sulfanylethanone is Cn1c(-c2ccccc2)cnc1SCC(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-2-(1-methyl-5-phenylimidazol-2-yl)sulfanylethanone?
The InChIKey is YHICVNFPQVNZLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O3S/c1-21-15(13-5-3-2-4-6-13)10-20-19(21)25-11-16(22)14-7-8-17-18(9-14)24-12-23-17/h2-10H,11-12H2,1H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-2-(1-methyl-5-phenylimidazol-2-yl)sulfanylethanone?
1-(1,3-benzodioxol-5-yl)-2-(1-methyl-5-phenylimidazol-2-yl)sulfanylethanone has a molecular weight of 352.42 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-2-(1-methyl-5-phenylimidazol-2-yl)sulfanylethanone is sourced from PubChem (CID 40671169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).