2-[4-[[2-butyl-6-(1,1-dioxothiazinan-2-yl)benzimidazol-1-yl]methyl]phenyl]benzoic acid

C29H31N3O4S — CID 10436618

IUPAC2-[4-[[2-butyl-6-(1,1-dioxothiazinan-2-yl)benzimidazol-1-yl]methyl]phenyl]benzoic acid
SMILESCCCCc1nc2ccc(N3CCCCS3(=O)=O)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C29H31N3O4S/c1-2-3-10-28-30-26-16-15-23(32-17-6-7-18-37(32,35)36)19-27(26)31(28)20-21-11-13-22(14-12-21)24-8-4-5-9-25(24)29(33)34/h4-5,8-9,11-16,19H,2-3,6-7,10,17-18,20H2,1H3,(H,33,34)
InChIKeyLLHXOKABAVERBP-UHFFFAOYSA-N
MW517.65 g/mol
LogP5.72
Rot. Bonds8

About 2-[4-[[2-butyl-6-(1,1-dioxothiazinan-2-yl)benzimidazol-1-yl]methyl]phenyl]benzoic acid

2-[4-[[2-butyl-6-(1,1-dioxothiazinan-2-yl)benzimidazol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 10436618) has the molecular formula C29H31N3O4S and a molecular weight of 517.65 g/mol. Its IUPAC name is 2-[4-[[2-butyl-6-(1,1-dioxothiazinan-2-yl)benzimidazol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[2-butyl-6-(1,1-dioxothiazinan-2-yl)benzimidazol-1-yl]methyl]phenyl]benzoic acid
PubChem CID10436618
Molecular FormulaC29H31N3O4S
Molecular Weight517.65 g/mol
Exact Mass517.20
IUPAC Name2-[4-[[2-butyl-6-(1,1-dioxothiazinan-2-yl)benzimidazol-1-yl]methyl]phenyl]benzoic acid
SMILESCCCCc1nc2ccc(N3CCCCS3(=O)=O)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C29H31N3O4S/c1-2-3-10-28-30-26-16-15-23(32-17-6-7-18-37(32,35)36)19-27(26)31(28)20-21-11-13-22(14-12-21)24-8-4-5-9-25(24)29(33)34/h4-5,8-9,11-16,19H,2-3,6-7,10,17-18,20H2,1H3,(H,33,34)
InChIKeyLLHXOKABAVERBP-UHFFFAOYSA-N
XLogP5.72
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.65
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[4-[[2-butyl-6-(1,1-dioxothiazinan-2-yl)benzimidazol-1-yl]methyl]phenyl]benzoic 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 2-[4-[[2-butyl-6-(1,1-dioxothiazinan-2-yl)benzimidazol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[2-butyl-6-(1,1-dioxothiazinan-2-yl)benzimidazol-1-yl]methyl]phenyl]benzoic acid (CID 10436618) is 2-[4-[[2-butyl-6-(1,1-dioxothiazinan-2-yl)benzimidazol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[2-butyl-6-(1,1-dioxothiazinan-2-yl)benzimidazol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[2-butyl-6-(1,1-dioxothiazinan-2-yl)benzimidazol-1-yl]methyl]phenyl]benzoic acid is CCCCc1nc2ccc(N3CCCCS3(=O)=O)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[[2-butyl-6-(1,1-dioxothiazinan-2-yl)benzimidazol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is LLHXOKABAVERBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O4S/c1-2-3-10-28-30-26-16-15-23(32-17-6-7-18-37(32,35)36)19-27(26)31(28)20-21-11-13-22(14-12-21)24-8-4-5-9-25(24)29(33)34/h4-5,8-9,11-16,19H,2-3,6-7,10,17-18,20H2,1H3,(H,33,34).
What are the key properties of 2-[4-[[2-butyl-6-(1,1-dioxothiazinan-2-yl)benzimidazol-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[2-butyl-6-(1,1-dioxothiazinan-2-yl)benzimidazol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 517.65 g/mol, XLogP of 5.72, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-butyl-6-(1,1-dioxothiazinan-2-yl)benzimidazol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 10436618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).