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

C28H22N4OS — CID 22930542

IUPAC2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-phenothiazin-10-ylethanone
SMILES[H]/N=c1/n(CC(=O)N2c3ccccc3Sc3ccccc32)c2ccccc2n1Cc1ccccc1
InChIInChI=1S/C28H22N4OS/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/b29-28+
InChIKeyGCONOCFTXORHSJ-ZQHSETAFSA-N
MW462.58 g/mol
LogP5.80
Rot. Bonds4

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

2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-phenothiazin-10-ylethanone (PubChem CID 22930542) has the molecular formula C28H22N4OS and a molecular weight of 462.58 g/mol. Its IUPAC name is 2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-phenothiazin-10-ylethanone.

Molecular Properties

Compound Name2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-phenothiazin-10-ylethanone
PubChem CID22930542
Molecular FormulaC28H22N4OS
Molecular Weight462.58 g/mol
Exact Mass462.15
IUPAC Name2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-phenothiazin-10-ylethanone
SMILES[H]/N=c1/n(CC(=O)N2c3ccccc3Sc3ccccc32)c2ccccc2n1Cc1ccccc1
InChIInChI=1S/C28H22N4OS/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/b29-28+
InChIKeyGCONOCFTXORHSJ-ZQHSETAFSA-N
XLogP5.80
TPSA54.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.58
LogP ≤ 55.80
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?
The IUPAC name of 2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-phenothiazin-10-ylethanone (CID 22930542) is 2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-phenothiazin-10-ylethanone.
What is the SMILES notation for 2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-phenothiazin-10-ylethanone?
The canonical SMILES for 2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-phenothiazin-10-ylethanone is [H]/N=c1/n(CC(=O)N2c3ccccc3Sc3ccccc32)c2ccccc2n1Cc1ccccc1.
What is the InChIKey of 2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-phenothiazin-10-ylethanone?
The InChIKey is GCONOCFTXORHSJ-ZQHSETAFSA-N. The full InChI is InChI=1S/C28H22N4OS/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/b29-28+.
What are the key properties of 2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-phenothiazin-10-ylethanone?
2-(3-benzyl-2-iminobenzimidazol-1-yl)-1-phenothiazin-10-ylethanone has a molecular weight of 462.58 g/mol, XLogP of 5.80, 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 is sourced from PubChem (CID 22930542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).