6-[4-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid

C26H25N3O4S — CID 135314518

IUPAC6-[4-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid
SMILESCc1nc2c(C(=O)O)cc(-c3ccc(-c4cccc(CN5CCS(=O)(=O)CC5)c4)cc3)cc2[nH]1
InChIInChI=1S/C26H25N3O4S/c1-17-27-24-15-22(14-23(26(30)31)25(24)28-17)20-7-5-19(6-8-20)21-4-2-3-18(13-21)16-29-9-11-34(32,33)12-10-29/h2-8,13-15H,9-12,16H2,1H3,(H,27,28)(H,30,31)
InChIKeyLFOUMCNYYGPVAF-UHFFFAOYSA-N
MW475.57 g/mol
LogP4.13
Rot. Bonds5

About 6-[4-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid

6-[4-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid (PubChem CID 135314518) has the molecular formula C26H25N3O4S and a molecular weight of 475.57 g/mol. Its IUPAC name is 6-[4-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name6-[4-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid
PubChem CID135314518
Molecular FormulaC26H25N3O4S
Molecular Weight475.57 g/mol
Exact Mass475.16
IUPAC Name6-[4-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid
SMILESCc1nc2c(C(=O)O)cc(-c3ccc(-c4cccc(CN5CCS(=O)(=O)CC5)c4)cc3)cc2[nH]1
InChIInChI=1S/C26H25N3O4S/c1-17-27-24-15-22(14-23(26(30)31)25(24)28-17)20-7-5-19(6-8-20)21-4-2-3-18(13-21)16-29-9-11-34(32,33)12-10-29/h2-8,13-15H,9-12,16H2,1H3,(H,27,28)(H,30,31)
InChIKeyLFOUMCNYYGPVAF-UHFFFAOYSA-N
XLogP4.13
TPSA103.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.57
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6-[4-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[4-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid?
The IUPAC name of 6-[4-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid (CID 135314518) is 6-[4-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid.
What is the SMILES notation for 6-[4-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid?
The canonical SMILES for 6-[4-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid is Cc1nc2c(C(=O)O)cc(-c3ccc(-c4cccc(CN5CCS(=O)(=O)CC5)c4)cc3)cc2[nH]1.
What is the InChIKey of 6-[4-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid?
The InChIKey is LFOUMCNYYGPVAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O4S/c1-17-27-24-15-22(14-23(26(30)31)25(24)28-17)20-7-5-19(6-8-20)21-4-2-3-18(13-21)16-29-9-11-34(32,33)12-10-29/h2-8,13-15H,9-12,16H2,1H3,(H,27,28)(H,30,31).
What are the key properties of 6-[4-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid?
6-[4-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid has a molecular weight of 475.57 g/mol, XLogP of 4.13, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid is sourced from PubChem (CID 135314518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).