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

C28H28F3N3O6S — CID 135314515

IUPAC6-[4-[3-[(1,1-dihydroxy-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(-c4cccc(CN5CCS(O)(O)CC5)c4)cc3)cc2[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H27N3O4S.C2HF3O2/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;3-2(4,5)1(6)7/h2-8,13-15,32-33H,9-12,16H2,1H3,(H,27,28)(H,30,31);(H,6,7)
InChIKeyJQJFOQZPRXVXIN-UHFFFAOYSA-N
MW591.61 g/mol
LogP6.10
Rot. Bonds5

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

6-[4-[3-[(1,1-dihydroxy-1,4-thiazinan-4-yl)methyl]phenyl]phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 135314515) has the molecular formula C28H28F3N3O6S and a molecular weight of 591.61 g/mol. Its IUPAC name is 6-[4-[3-[(1,1-dihydroxy-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-[3-[(1,1-dihydroxy-1,4-thiazinan-4-yl)methyl]phenyl]phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID135314515
Molecular FormulaC28H28F3N3O6S
Molecular Weight591.61 g/mol
Exact Mass591.17
IUPAC Name6-[4-[3-[(1,1-dihydroxy-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(-c4cccc(CN5CCS(O)(O)CC5)c4)cc3)cc2[nH]1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H27N3O4S.C2HF3O2/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;3-2(4,5)1(6)7/h2-8,13-15,32-33H,9-12,16H2,1H3,(H,27,28)(H,30,31);(H,6,7)
InChIKeyJQJFOQZPRXVXIN-UHFFFAOYSA-N
XLogP6.10
TPSA146.98 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.61
LogP ≤ 56.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[3-[(1,1-dihydroxy-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-[3-[(1,1-dihydroxy-1,4-thiazinan-4-yl)methyl]phenyl]phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid;2,2,2-trifluoroacetic acid (CID 135314515) is 6-[4-[3-[(1,1-dihydroxy-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-[3-[(1,1-dihydroxy-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-[3-[(1,1-dihydroxy-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(-c4cccc(CN5CCS(O)(O)CC5)c4)cc3)cc2[nH]1.O=C(O)C(F)(F)F.
What is the InChIKey of 6-[4-[3-[(1,1-dihydroxy-1,4-thiazinan-4-yl)methyl]phenyl]phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is JQJFOQZPRXVXIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O4S.C2HF3O2/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;3-2(4,5)1(6)7/h2-8,13-15,32-33H,9-12,16H2,1H3,(H,27,28)(H,30,31);(H,6,7).
What are the key properties of 6-[4-[3-[(1,1-dihydroxy-1,4-thiazinan-4-yl)methyl]phenyl]phenyl]-2-methyl-1H-benzimidazole-4-carboxylic acid;2,2,2-trifluoroacetic acid?
6-[4-[3-[(1,1-dihydroxy-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 591.61 g/mol, XLogP of 6.10, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[3-[(1,1-dihydroxy-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 135314515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).