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

C28H23BrN4O3S — CID 22930543

IUPAC2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-(5,5-dioxophenothiazin-10-yl)ethanone;hydrobromide
SMILESBr.[H]/N=c1/n(CC(=O)N2c3ccccc3S(=O)(=O)c3ccccc32)c2ccccc2n1Cc1ccccc1
InChIInChI=1S/C28H22N4O3S.BrH/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;1H/b29-28+;
InChIKeyGEZHKPBZEJYVAV-IRWWKPKRSA-N
MW575.49 g/mol
LogP5.06
Rot. Bonds4

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

2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-(5,5-dioxophenothiazin-10-yl)ethanone;hydrobromide (PubChem CID 22930543) has the molecular formula C28H23BrN4O3S and a molecular weight of 575.49 g/mol. Its IUPAC name is 2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-(5,5-dioxophenothiazin-10-yl)ethanone;hydrobromide.

Molecular Properties

Compound Name2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-(5,5-dioxophenothiazin-10-yl)ethanone;hydrobromide
PubChem CID22930543
Molecular FormulaC28H23BrN4O3S
Molecular Weight575.49 g/mol
Exact Mass574.07
IUPAC Name2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-(5,5-dioxophenothiazin-10-yl)ethanone;hydrobromide
SMILESBr.[H]/N=c1/n(CC(=O)N2c3ccccc3S(=O)(=O)c3ccccc32)c2ccccc2n1Cc1ccccc1
InChIInChI=1S/C28H22N4O3S.BrH/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;1H/b29-28+;
InChIKeyGEZHKPBZEJYVAV-IRWWKPKRSA-N
XLogP5.06
TPSA88.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.49
LogP ≤ 55.06
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;hydrobromide?
The IUPAC name of 2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-(5,5-dioxophenothiazin-10-yl)ethanone;hydrobromide (CID 22930543) is 2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-(5,5-dioxophenothiazin-10-yl)ethanone;hydrobromide.
What is the SMILES notation for 2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-(5,5-dioxophenothiazin-10-yl)ethanone;hydrobromide?
The canonical SMILES for 2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-(5,5-dioxophenothiazin-10-yl)ethanone;hydrobromide is Br.[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;hydrobromide?
The InChIKey is GEZHKPBZEJYVAV-IRWWKPKRSA-N. The full InChI is InChI=1S/C28H22N4O3S.BrH/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;1H/b29-28+;.
What are the key properties of 2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-(5,5-dioxophenothiazin-10-yl)ethanone;hydrobromide?
2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-(5,5-dioxophenothiazin-10-yl)ethanone;hydrobromide has a molecular weight of 575.49 g/mol, XLogP of 5.06, 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;hydrobromide is sourced from PubChem (CID 22930543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).