11,11-dioxo-9-(trifluoromethyl)-4,5-dihydro-1H-benzo[b][1,4]benzothiazepin-6-one

C14H10F3NO3S — CID 67747015

IUPAC11,11-dioxo-9-(trifluoromethyl)-4,5-dihydro-1H-benzo[b][1,4]benzothiazepin-6-one
SMILESO=C1NC2=C(CC=CC2)S(=O)(=O)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C14H10F3NO3S/c15-14(16,17)8-5-6-9-12(7-8)22(20,21)11-4-2-1-3-10(11)18-13(9)19/h1-2,5-7H,3-4H2,(H,18,19)
InChIKeyASUOPJTYBKPWMI-UHFFFAOYSA-N
MW329.30 g/mol
LogP2.78
Rot. Bonds

About 11,11-dioxo-9-(trifluoromethyl)-4,5-dihydro-1H-benzo[b][1,4]benzothiazepin-6-one

11,11-dioxo-9-(trifluoromethyl)-4,5-dihydro-1H-benzo[b][1,4]benzothiazepin-6-one (PubChem CID 67747015) has the molecular formula C14H10F3NO3S and a molecular weight of 329.30 g/mol. Its IUPAC name is 11,11-dioxo-9-(trifluoromethyl)-4,5-dihydro-1H-benzo[b][1,4]benzothiazepin-6-one.

Molecular Properties

Compound Name11,11-dioxo-9-(trifluoromethyl)-4,5-dihydro-1H-benzo[b][1,4]benzothiazepin-6-one
PubChem CID67747015
Molecular FormulaC14H10F3NO3S
Molecular Weight329.30 g/mol
Exact Mass329.03
IUPAC Name11,11-dioxo-9-(trifluoromethyl)-4,5-dihydro-1H-benzo[b][1,4]benzothiazepin-6-one
SMILESO=C1NC2=C(CC=CC2)S(=O)(=O)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C14H10F3NO3S/c15-14(16,17)8-5-6-9-12(7-8)22(20,21)11-4-2-1-3-10(11)18-13(9)19/h1-2,5-7H,3-4H2,(H,18,19)
InChIKeyASUOPJTYBKPWMI-UHFFFAOYSA-N
XLogP2.78
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.30
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 11,11-dioxo-9-(trifluoromethyl)-4,5-dihydro-1H-benzo[b][1,4]benzothiazepin-6-one?
The IUPAC name of 11,11-dioxo-9-(trifluoromethyl)-4,5-dihydro-1H-benzo[b][1,4]benzothiazepin-6-one (CID 67747015) is 11,11-dioxo-9-(trifluoromethyl)-4,5-dihydro-1H-benzo[b][1,4]benzothiazepin-6-one.
What is the SMILES notation for 11,11-dioxo-9-(trifluoromethyl)-4,5-dihydro-1H-benzo[b][1,4]benzothiazepin-6-one?
The canonical SMILES for 11,11-dioxo-9-(trifluoromethyl)-4,5-dihydro-1H-benzo[b][1,4]benzothiazepin-6-one is O=C1NC2=C(CC=CC2)S(=O)(=O)c2cc(C(F)(F)F)ccc21.
What is the InChIKey of 11,11-dioxo-9-(trifluoromethyl)-4,5-dihydro-1H-benzo[b][1,4]benzothiazepin-6-one?
The InChIKey is ASUOPJTYBKPWMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3NO3S/c15-14(16,17)8-5-6-9-12(7-8)22(20,21)11-4-2-1-3-10(11)18-13(9)19/h1-2,5-7H,3-4H2,(H,18,19).
What are the key properties of 11,11-dioxo-9-(trifluoromethyl)-4,5-dihydro-1H-benzo[b][1,4]benzothiazepin-6-one?
11,11-dioxo-9-(trifluoromethyl)-4,5-dihydro-1H-benzo[b][1,4]benzothiazepin-6-one has a molecular weight of 329.30 g/mol, XLogP of 2.78, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11,11-dioxo-9-(trifluoromethyl)-4,5-dihydro-1H-benzo[b][1,4]benzothiazepin-6-one is sourced from PubChem (CID 67747015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).