2-[(3-methyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-1-phenothiazin-10-ylethanone

C22H18N3OS2+ — CID 4573658

IUPAC2-[(3-methyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-1-phenothiazin-10-ylethanone
SMILESC[n+]1c(SCC(=O)N2c3ccccc3Sc3ccccc32)[nH]c2ccccc21
InChIInChI=1S/C22H17N3OS2/c1-24-16-9-3-2-8-15(16)23-22(24)27-14-21(26)25-17-10-4-6-12-19(17)28-20-13-7-5-11-18(20)25/h2-13H,14H2,1H3/p+1
InChIKeyBEHRZOZMQWWDAA-UHFFFAOYSA-O
MW404.54 g/mol
LogP4.91
Rot. Bonds3

About 2-[(3-methyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-1-phenothiazin-10-ylethanone

2-[(3-methyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-1-phenothiazin-10-ylethanone (PubChem CID 4573658) has the molecular formula C22H18N3OS2+ and a molecular weight of 404.54 g/mol. Its IUPAC name is 2-[(3-methyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-1-phenothiazin-10-ylethanone.

Molecular Properties

Compound Name2-[(3-methyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-1-phenothiazin-10-ylethanone
PubChem CID4573658
Molecular FormulaC22H18N3OS2+
Molecular Weight404.54 g/mol
Exact Mass404.09
IUPAC Name2-[(3-methyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-1-phenothiazin-10-ylethanone
SMILESC[n+]1c(SCC(=O)N2c3ccccc3Sc3ccccc32)[nH]c2ccccc21
InChIInChI=1S/C22H17N3OS2/c1-24-16-9-3-2-8-15(16)23-22(24)27-14-21(26)25-17-10-4-6-12-19(17)28-20-13-7-5-11-18(20)25/h2-13H,14H2,1H3/p+1
InChIKeyBEHRZOZMQWWDAA-UHFFFAOYSA-O
XLogP4.91
TPSA39.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.54
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[(3-methyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-1-phenothiazin-10-ylethanone 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

N-(2,3-dimethylphenyl)-2-[(3-methyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]acetamide
CID 3544867
2-[(4,5-dimethyl-1H-imidazol-2-yl)sulfanyl]-1-phenothiazin-10-ylethanone
CID 16765235
N-(3,5-dimethylphenyl)-2-[(3-methyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]acetamide
CID 3908814
N-[(E)-(4-hydroxyphenyl)methylideneamino]-2-[(3-methyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]acetamide
CID 135609448
2-[(3-methyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-(3,4,5-trimethoxyphenyl)acetamide
CID 3301678
2-[(3-methyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide
CID 3389958
3-methyl-2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanylquinazolin-4-one
CID 2624307
2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-1-phenothiazin-10-ylethanone
CID 40663175
1-phenothiazin-10-yl-2-quinoxalin-2-ylsulfanylethanone
CID 20788144
1-phenothiazin-10-yl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone
CID 2622850
1-(2-chlorophenothiazin-10-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 1160651
3-bromo-1-phenothiazin-10-ylpropan-1-one
CID 3487991

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-1-phenothiazin-10-ylethanone?
The IUPAC name of 2-[(3-methyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-1-phenothiazin-10-ylethanone (CID 4573658) is 2-[(3-methyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-1-phenothiazin-10-ylethanone.
What is the SMILES notation for 2-[(3-methyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-1-phenothiazin-10-ylethanone?
The canonical SMILES for 2-[(3-methyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-1-phenothiazin-10-ylethanone is C[n+]1c(SCC(=O)N2c3ccccc3Sc3ccccc32)[nH]c2ccccc21.
What is the InChIKey of 2-[(3-methyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-1-phenothiazin-10-ylethanone?
The InChIKey is BEHRZOZMQWWDAA-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H17N3OS2/c1-24-16-9-3-2-8-15(16)23-22(24)27-14-21(26)25-17-10-4-6-12-19(17)28-20-13-7-5-11-18(20)25/h2-13H,14H2,1H3/p+1.
What are the key properties of 2-[(3-methyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-1-phenothiazin-10-ylethanone?
2-[(3-methyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-1-phenothiazin-10-ylethanone has a molecular weight of 404.54 g/mol, XLogP of 4.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methyl-1H-benzimidazol-3-ium-2-yl)sulfanyl]-1-phenothiazin-10-ylethanone is sourced from PubChem (CID 4573658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).