3-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanyloxolan-2-one

C18H15N3O5S — CID 23767490

IUPAC3-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanyloxolan-2-one
SMILESCOc1ccccc1-n1c(SC2CCOC2=O)nc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C18H15N3O5S/c1-25-15-5-3-2-4-14(15)20-13-7-6-11(21(23)24)10-12(13)19-18(20)27-16-8-9-26-17(16)22/h2-7,10,16H,8-9H2,1H3
InChIKeyQJLRATQZDLOPNK-UHFFFAOYSA-N
MW385.40 g/mol
LogP3.35
Rot. Bonds5

About 3-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanyloxolan-2-one

3-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanyloxolan-2-one (PubChem CID 23767490) has the molecular formula C18H15N3O5S and a molecular weight of 385.40 g/mol. Its IUPAC name is 3-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanyloxolan-2-one.

Molecular Properties

Compound Name3-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanyloxolan-2-one
PubChem CID23767490
Molecular FormulaC18H15N3O5S
Molecular Weight385.40 g/mol
Exact Mass385.07
IUPAC Name3-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanyloxolan-2-one
SMILESCOc1ccccc1-n1c(SC2CCOC2=O)nc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C18H15N3O5S/c1-25-15-5-3-2-4-14(15)20-13-7-6-11(21(23)24)10-12(13)19-18(20)27-16-8-9-26-17(16)22/h2-7,10,16H,8-9H2,1H3
InChIKeyQJLRATQZDLOPNK-UHFFFAOYSA-N
XLogP3.35
TPSA96.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.40
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N,N-diethyl-1-(2-methoxyphenyl)-2-[(3R)-2-oxooxolan-3-yl]sulfanylbenzimidazole-5-sulfonamide
CID 41216797
1-(2,6-dimethylpiperidin-1-yl)-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylethanone
CID 4022068
1-(3,4-dimethoxyphenyl)-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylethanone
CID 3639896
N-cyclohexyl-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanyl-N-methylacetamide
CID 23799328
N-ethyl-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetamide
CID 4282153
1-(2,5-dimethylphenyl)-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylethanone
CID 4544482
2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanyl-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone
CID 4131000
(3S)-3-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanyloxolan-2-one
CID 7041360
3-[[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one
CID 5135666
2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanyl-N,N-bis(2-methylpropyl)acetamide
CID 5192645
4-[2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetyl]-1,3-dihydroquinoxalin-2-one
CID 3971197
N-[(2R)-butan-2-yl]-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetamide
CID 7247405

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanyloxolan-2-one?
The IUPAC name of 3-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanyloxolan-2-one (CID 23767490) is 3-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanyloxolan-2-one.
What is the SMILES notation for 3-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanyloxolan-2-one?
The canonical SMILES for 3-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanyloxolan-2-one is COc1ccccc1-n1c(SC2CCOC2=O)nc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 3-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanyloxolan-2-one?
The InChIKey is QJLRATQZDLOPNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O5S/c1-25-15-5-3-2-4-14(15)20-13-7-6-11(21(23)24)10-12(13)19-18(20)27-16-8-9-26-17(16)22/h2-7,10,16H,8-9H2,1H3.
What are the key properties of 3-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanyloxolan-2-one?
3-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanyloxolan-2-one has a molecular weight of 385.40 g/mol, XLogP of 3.35, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanyloxolan-2-one is sourced from PubChem (CID 23767490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).