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

C28H26F3N3O6S — CID 135313810

IUPAC6-[4-[2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCc1nc2c(C(=O)O)cc(-c3ccc(-c4ccccc4CN4CCS(=O)(=O)CC4)cc3)cc2[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H25N3O4S.C2HF3O2/c1-17-27-24-15-21(14-23(26(30)31)25(24)28-17)18-6-8-19(9-7-18)22-5-3-2-4-20(22)16-29-10-12-34(32,33)13-11-29;3-2(4,5)1(6)7/h2-9,14-15H,10-13,16H2,1H3,(H,27,28)(H,30,31);(H,6,7)
InChIKeyLSMVDUYFIMSHJV-UHFFFAOYSA-N
MW589.59 g/mol
LogP4.77
Rot. Bonds5

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

6-[4-[2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 135313810) has the molecular formula C28H26F3N3O6S and a molecular weight of 589.59 g/mol. Its IUPAC name is 6-[4-[2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-[4-[2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID135313810
Molecular FormulaC28H26F3N3O6S
Molecular Weight589.59 g/mol
Exact Mass589.15
IUPAC Name6-[4-[2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCc1nc2c(C(=O)O)cc(-c3ccc(-c4ccccc4CN4CCS(=O)(=O)CC4)cc3)cc2[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H25N3O4S.C2HF3O2/c1-17-27-24-15-21(14-23(26(30)31)25(24)28-17)18-6-8-19(9-7-18)22-5-3-2-4-20(22)16-29-10-12-34(32,33)13-11-29;3-2(4,5)1(6)7/h2-9,14-15H,10-13,16H2,1H3,(H,27,28)(H,30,31);(H,6,7)
InChIKeyLSMVDUYFIMSHJV-UHFFFAOYSA-N
XLogP4.77
TPSA140.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.59
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-[4-[2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid;2,2,2-trifluoroacetic acid (CID 135313810) is 6-[4-[2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-[4-[2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-[4-[2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid;2,2,2-trifluoroacetic acid is Cc1nc2c(C(=O)O)cc(-c3ccc(-c4ccccc4CN4CCS(=O)(=O)CC4)cc3)cc2[nH]1.O=C(O)C(F)(F)F.
What is the InChIKey of 6-[4-[2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is LSMVDUYFIMSHJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O4S.C2HF3O2/c1-17-27-24-15-21(14-23(26(30)31)25(24)28-17)18-6-8-19(9-7-18)22-5-3-2-4-20(22)16-29-10-12-34(32,33)13-11-29;3-2(4,5)1(6)7/h2-9,14-15H,10-13,16H2,1H3,(H,27,28)(H,30,31);(H,6,7).
What are the key properties of 6-[4-[2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid;2,2,2-trifluoroacetic acid?
6-[4-[2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 589.59 g/mol, XLogP of 4.77, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 135313810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).