(3S,5S)-3-ethyl-1,1-dioxo-5-phenyl-3-(4,4,4-trifluoro-2-hydroxybutyl)-4,5-dihydro-2H-1λ6,4-benzothiazepine-7,8-diol

C21H24F3NO5S — CID 22882936

IUPAC(3S,5S)-3-ethyl-1,1-dioxo-5-phenyl-3-(4,4,4-trifluoro-2-hydroxybutyl)-4,5-dihydro-2H-1λ6,4-benzothiazepine-7,8-diol
SMILESCC[C@]1(CC(O)CC(F)(F)F)CS(=O)(=O)c2cc(O)c(O)cc2[C@H](c2ccccc2)N1
InChIInChI=1S/C21H24F3NO5S/c1-2-20(10-14(26)11-21(22,23)24)12-31(29,30)18-9-17(28)16(27)8-15(18)19(25-20)13-6-4-3-5-7-13/h3-9,14,19,25-28H,2,10-12H2,1H3/t14?,19-,20-/m0/s1
InChIKeyDRIZEGWVOTXHSZ-JEYZWWAPSA-N
MW459.49 g/mol
LogP3.42
Rot. Bonds5

About (3S,5S)-3-ethyl-1,1-dioxo-5-phenyl-3-(4,4,4-trifluoro-2-hydroxybutyl)-4,5-dihydro-2H-1λ6,4-benzothiazepine-7,8-diol

(3S,5S)-3-ethyl-1,1-dioxo-5-phenyl-3-(4,4,4-trifluoro-2-hydroxybutyl)-4,5-dihydro-2H-1λ6,4-benzothiazepine-7,8-diol (PubChem CID 22882936) has the molecular formula C21H24F3NO5S and a molecular weight of 459.49 g/mol. Its IUPAC name is (3S,5S)-3-ethyl-1,1-dioxo-5-phenyl-3-(4,4,4-trifluoro-2-hydroxybutyl)-4,5-dihydro-2H-1λ6,4-benzothiazepine-7,8-diol.

Molecular Properties

Compound Name(3S,5S)-3-ethyl-1,1-dioxo-5-phenyl-3-(4,4,4-trifluoro-2-hydroxybutyl)-4,5-dihydro-2H-1λ6,4-benzothiazepine-7,8-diol
PubChem CID22882936
Molecular FormulaC21H24F3NO5S
Molecular Weight459.49 g/mol
Exact Mass459.13
IUPAC Name(3S,5S)-3-ethyl-1,1-dioxo-5-phenyl-3-(4,4,4-trifluoro-2-hydroxybutyl)-4,5-dihydro-2H-1λ6,4-benzothiazepine-7,8-diol
SMILESCC[C@]1(CC(O)CC(F)(F)F)CS(=O)(=O)c2cc(O)c(O)cc2[C@H](c2ccccc2)N1
InChIInChI=1S/C21H24F3NO5S/c1-2-20(10-14(26)11-21(22,23)24)12-31(29,30)18-9-17(28)16(27)8-15(18)19(25-20)13-6-4-3-5-7-13/h3-9,14,19,25-28H,2,10-12H2,1H3/t14?,19-,20-/m0/s1
InChIKeyDRIZEGWVOTXHSZ-JEYZWWAPSA-N
XLogP3.42
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.49
LogP ≤ 53.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,5S)-3-ethyl-1,1-dioxo-5-phenyl-3-(4,4,4-trifluoro-2-hydroxybutyl)-4,5-dihydro-2H-1λ6,4-benzothiazepine-7,8-diol?
The IUPAC name of (3S,5S)-3-ethyl-1,1-dioxo-5-phenyl-3-(4,4,4-trifluoro-2-hydroxybutyl)-4,5-dihydro-2H-1λ6,4-benzothiazepine-7,8-diol (CID 22882936) is (3S,5S)-3-ethyl-1,1-dioxo-5-phenyl-3-(4,4,4-trifluoro-2-hydroxybutyl)-4,5-dihydro-2H-1λ6,4-benzothiazepine-7,8-diol.
What is the SMILES notation for (3S,5S)-3-ethyl-1,1-dioxo-5-phenyl-3-(4,4,4-trifluoro-2-hydroxybutyl)-4,5-dihydro-2H-1λ6,4-benzothiazepine-7,8-diol?
The canonical SMILES for (3S,5S)-3-ethyl-1,1-dioxo-5-phenyl-3-(4,4,4-trifluoro-2-hydroxybutyl)-4,5-dihydro-2H-1λ6,4-benzothiazepine-7,8-diol is CC[C@]1(CC(O)CC(F)(F)F)CS(=O)(=O)c2cc(O)c(O)cc2[C@H](c2ccccc2)N1.
What is the InChIKey of (3S,5S)-3-ethyl-1,1-dioxo-5-phenyl-3-(4,4,4-trifluoro-2-hydroxybutyl)-4,5-dihydro-2H-1λ6,4-benzothiazepine-7,8-diol?
The InChIKey is DRIZEGWVOTXHSZ-JEYZWWAPSA-N. The full InChI is InChI=1S/C21H24F3NO5S/c1-2-20(10-14(26)11-21(22,23)24)12-31(29,30)18-9-17(28)16(27)8-15(18)19(25-20)13-6-4-3-5-7-13/h3-9,14,19,25-28H,2,10-12H2,1H3/t14?,19-,20-/m0/s1.
What are the key properties of (3S,5S)-3-ethyl-1,1-dioxo-5-phenyl-3-(4,4,4-trifluoro-2-hydroxybutyl)-4,5-dihydro-2H-1λ6,4-benzothiazepine-7,8-diol?
(3S,5S)-3-ethyl-1,1-dioxo-5-phenyl-3-(4,4,4-trifluoro-2-hydroxybutyl)-4,5-dihydro-2H-1λ6,4-benzothiazepine-7,8-diol has a molecular weight of 459.49 g/mol, XLogP of 3.42, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-3-ethyl-1,1-dioxo-5-phenyl-3-(4,4,4-trifluoro-2-hydroxybutyl)-4,5-dihydro-2H-1λ6,4-benzothiazepine-7,8-diol is sourced from PubChem (CID 22882936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).