2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-phenothiazin-10-ylethanone;hydrobromide

C28H23BrN4OS — CID 22930541

IUPAC2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-phenothiazin-10-ylethanone;hydrobromide
SMILESBr.[H]/N=c1/n(CC(=O)N2c3ccccc3Sc3ccccc32)c2ccccc2n1Cc1ccccc1
InChIInChI=1S/C28H22N4OS.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)34-26-17-9-7-15-24(26)32;/h1-17,29H,18-19H2;1H/b29-28+;
InChIKeyNEAFCHWXKGCIQD-IRWWKPKRSA-N
MW543.49 g/mol
LogP6.38
Rot. Bonds4

About 2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-phenothiazin-10-ylethanone;hydrobromide

2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-phenothiazin-10-ylethanone;hydrobromide (PubChem CID 22930541) has the molecular formula C28H23BrN4OS and a molecular weight of 543.49 g/mol. Its IUPAC name is 2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-phenothiazin-10-ylethanone;hydrobromide.

Molecular Properties

Compound Name2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-phenothiazin-10-ylethanone;hydrobromide
PubChem CID22930541
Molecular FormulaC28H23BrN4OS
Molecular Weight543.49 g/mol
Exact Mass542.08
IUPAC Name2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-phenothiazin-10-ylethanone;hydrobromide
SMILESBr.[H]/N=c1/n(CC(=O)N2c3ccccc3Sc3ccccc32)c2ccccc2n1Cc1ccccc1
InChIInChI=1S/C28H22N4OS.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)34-26-17-9-7-15-24(26)32;/h1-17,29H,18-19H2;1H/b29-28+;
InChIKeyNEAFCHWXKGCIQD-IRWWKPKRSA-N
XLogP6.38
TPSA54.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.49
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-phenothiazin-10-ylethanone;hydrobromide?
The IUPAC name of 2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-phenothiazin-10-ylethanone;hydrobromide (CID 22930541) is 2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-phenothiazin-10-ylethanone;hydrobromide.
What is the SMILES notation for 2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-phenothiazin-10-ylethanone;hydrobromide?
The canonical SMILES for 2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-phenothiazin-10-ylethanone;hydrobromide is Br.[H]/N=c1/n(CC(=O)N2c3ccccc3Sc3ccccc32)c2ccccc2n1Cc1ccccc1.
What is the InChIKey of 2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-phenothiazin-10-ylethanone;hydrobromide?
The InChIKey is NEAFCHWXKGCIQD-IRWWKPKRSA-N. The full InChI is InChI=1S/C28H22N4OS.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)34-26-17-9-7-15-24(26)32;/h1-17,29H,18-19H2;1H/b29-28+;.
What are the key properties of 2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-phenothiazin-10-ylethanone;hydrobromide?
2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-phenothiazin-10-ylethanone;hydrobromide has a molecular weight of 543.49 g/mol, XLogP of 6.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-phenothiazin-10-ylethanone;hydrobromide is sourced from PubChem (CID 22930541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).