2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-(5,5-dioxophenothiazin-10-yl)ethanone

C28H22N4O3S — CID 22930544

IUPAC2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-(5,5-dioxophenothiazin-10-yl)ethanone
SMILES[H]/N=c1/n(CC(=O)N2c3ccccc3S(=O)(=O)c3ccccc32)c2ccccc2n1Cc1ccccc1
InChIInChI=1S/C28H22N4O3S/c29-28-30(18-20-10-2-1-3-11-20)21-12-4-5-13-22(21)31(28)19-27(33)32-23-14-6-8-16-25(23)36(34,35)26-17-9-7-15-24(26)32/h1-17,29H,18-19H2/b29-28+
InChIKeyMDQOMFWTGULPHL-ZQHSETAFSA-N
MW494.58 g/mol
LogP4.48
Rot. Bonds4

About 2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-(5,5-dioxophenothiazin-10-yl)ethanone

2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-(5,5-dioxophenothiazin-10-yl)ethanone (PubChem CID 22930544) has the molecular formula C28H22N4O3S and a molecular weight of 494.58 g/mol. Its IUPAC name is 2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-(5,5-dioxophenothiazin-10-yl)ethanone.

Molecular Properties

Compound Name2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-(5,5-dioxophenothiazin-10-yl)ethanone
PubChem CID22930544
Molecular FormulaC28H22N4O3S
Molecular Weight494.58 g/mol
Exact Mass494.14
IUPAC Name2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-(5,5-dioxophenothiazin-10-yl)ethanone
SMILES[H]/N=c1/n(CC(=O)N2c3ccccc3S(=O)(=O)c3ccccc32)c2ccccc2n1Cc1ccccc1
InChIInChI=1S/C28H22N4O3S/c29-28-30(18-20-10-2-1-3-11-20)21-12-4-5-13-22(21)31(28)19-27(33)32-23-14-6-8-16-25(23)36(34,35)26-17-9-7-15-24(26)32/h1-17,29H,18-19H2/b29-28+
InChIKeyMDQOMFWTGULPHL-ZQHSETAFSA-N
XLogP4.48
TPSA88.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.58
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-(5,5-dioxophenothiazin-10-yl)ethanone?
The IUPAC name of 2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-(5,5-dioxophenothiazin-10-yl)ethanone (CID 22930544) is 2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-(5,5-dioxophenothiazin-10-yl)ethanone.
What is the SMILES notation for 2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-(5,5-dioxophenothiazin-10-yl)ethanone?
The canonical SMILES for 2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-(5,5-dioxophenothiazin-10-yl)ethanone is [H]/N=c1/n(CC(=O)N2c3ccccc3S(=O)(=O)c3ccccc32)c2ccccc2n1Cc1ccccc1.
What is the InChIKey of 2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-(5,5-dioxophenothiazin-10-yl)ethanone?
The InChIKey is MDQOMFWTGULPHL-ZQHSETAFSA-N. The full InChI is InChI=1S/C28H22N4O3S/c29-28-30(18-20-10-2-1-3-11-20)21-12-4-5-13-22(21)31(28)19-27(33)32-23-14-6-8-16-25(23)36(34,35)26-17-9-7-15-24(26)32/h1-17,29H,18-19H2/b29-28+.
What are the key properties of 2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-(5,5-dioxophenothiazin-10-yl)ethanone?
2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-(5,5-dioxophenothiazin-10-yl)ethanone has a molecular weight of 494.58 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-(5,5-dioxophenothiazin-10-yl)ethanone is sourced from PubChem (CID 22930544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).