3-[[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one

C22H16N6O4S — CID 5135666

IUPAC3-[[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one
SMILESCOc1ccccc1-n1c(SCn2nnc3ccccc3c2=O)nc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C22H16N6O4S/c1-32-20-9-5-4-8-19(20)27-18-11-10-14(28(30)31)12-17(18)23-22(27)33-13-26-21(29)15-6-2-3-7-16(15)24-25-26/h2-12H,13H2,1H3
InChIKeyFWFMKXWSACCRMG-UHFFFAOYSA-N
MW460.48 g/mol
LogP3.80
Rot. Bonds6

About 3-[[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one

3-[[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one (PubChem CID 5135666) has the molecular formula C22H16N6O4S and a molecular weight of 460.48 g/mol. Its IUPAC name is 3-[[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name3-[[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one
PubChem CID5135666
Molecular FormulaC22H16N6O4S
Molecular Weight460.48 g/mol
Exact Mass460.10
IUPAC Name3-[[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one
SMILESCOc1ccccc1-n1c(SCn2nnc3ccccc3c2=O)nc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C22H16N6O4S/c1-32-20-9-5-4-8-19(20)27-18-11-10-14(28(30)31)12-17(18)23-22(27)33-13-26-21(29)15-6-2-3-7-16(15)24-25-26/h2-12H,13H2,1H3
InChIKeyFWFMKXWSACCRMG-UHFFFAOYSA-N
XLogP3.80
TPSA117.97 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.48
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 3-[[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3,4-dimethoxyphenyl)-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylethanone
CID 3639896
N-ethyl-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetamide
CID 4282153
2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanyl-N,N-bis(2-methylpropyl)acetamide
CID 5192645
N-[(2R)-butan-2-yl]-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetamide
CID 7247405
N-butan-2-yl-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetamide
CID 3908701
N-benzyl-N-ethyl-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetamide
CID 23825190
N-(3,5-dimethylphenyl)-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetamide
CID 3493210
1-(2,5-dimethylphenyl)-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylethanone
CID 4544482
N-cyclohexyl-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanyl-N-methylacetamide
CID 23799328
2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanyl-N-(propan-2-ylcarbamoyl)acetamide
CID 4234683
1-(2,6-dimethylpiperidin-1-yl)-2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylethanone
CID 4022068
4-[2-[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylacetyl]-1,3-dihydroquinoxalin-2-one
CID 3971197

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one?
The IUPAC name of 3-[[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one (CID 5135666) is 3-[[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 3-[[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one?
The canonical SMILES for 3-[[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one is COc1ccccc1-n1c(SCn2nnc3ccccc3c2=O)nc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 3-[[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one?
The InChIKey is FWFMKXWSACCRMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N6O4S/c1-32-20-9-5-4-8-19(20)27-18-11-10-14(28(30)31)12-17(18)23-22(27)33-13-26-21(29)15-6-2-3-7-16(15)24-25-26/h2-12H,13H2,1H3.
What are the key properties of 3-[[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one?
3-[[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one has a molecular weight of 460.48 g/mol, XLogP of 3.80, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(2-methoxyphenyl)-5-nitrobenzimidazol-2-yl]sulfanylmethyl]-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 5135666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).