10-(trifluoromethyl)-5H-benzo[b][1,4]benzothiazepin-6-one

C14H8F3NOS — CID 19969439

IUPAC10-(trifluoromethyl)-5H-benzo[b][1,4]benzothiazepin-6-one
SMILESO=C1Nc2ccccc2Sc2c1cccc2C(F)(F)F
InChIInChI=1S/C14H8F3NOS/c15-14(16,17)9-5-3-4-8-12(9)20-11-7-2-1-6-10(11)18-13(8)19/h1-7H,(H,18,19)
InChIKeyWUCFPSYMUHEEIU-UHFFFAOYSA-N
MW295.29 g/mol
LogP4.42
Rot. Bonds

About 10-(trifluoromethyl)-5H-benzo[b][1,4]benzothiazepin-6-one

10-(trifluoromethyl)-5H-benzo[b][1,4]benzothiazepin-6-one (PubChem CID 19969439) has the molecular formula C14H8F3NOS and a molecular weight of 295.29 g/mol. Its IUPAC name is 10-(trifluoromethyl)-5H-benzo[b][1,4]benzothiazepin-6-one.

Molecular Properties

Compound Name10-(trifluoromethyl)-5H-benzo[b][1,4]benzothiazepin-6-one
PubChem CID19969439
Molecular FormulaC14H8F3NOS
Molecular Weight295.29 g/mol
Exact Mass295.03
IUPAC Name10-(trifluoromethyl)-5H-benzo[b][1,4]benzothiazepin-6-one
SMILESO=C1Nc2ccccc2Sc2c1cccc2C(F)(F)F
InChIInChI=1S/C14H8F3NOS/c15-14(16,17)9-5-3-4-8-12(9)20-11-7-2-1-6-10(11)18-13(8)19/h1-7H,(H,18,19)
InChIKeyWUCFPSYMUHEEIU-UHFFFAOYSA-N
XLogP4.42
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 10-(trifluoromethyl)-5H-benzo[b][1,4]benzothiazepin-6-one?
The IUPAC name of 10-(trifluoromethyl)-5H-benzo[b][1,4]benzothiazepin-6-one (CID 19969439) is 10-(trifluoromethyl)-5H-benzo[b][1,4]benzothiazepin-6-one.
What is the SMILES notation for 10-(trifluoromethyl)-5H-benzo[b][1,4]benzothiazepin-6-one?
The canonical SMILES for 10-(trifluoromethyl)-5H-benzo[b][1,4]benzothiazepin-6-one is O=C1Nc2ccccc2Sc2c1cccc2C(F)(F)F.
What is the InChIKey of 10-(trifluoromethyl)-5H-benzo[b][1,4]benzothiazepin-6-one?
The InChIKey is WUCFPSYMUHEEIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F3NOS/c15-14(16,17)9-5-3-4-8-12(9)20-11-7-2-1-6-10(11)18-13(8)19/h1-7H,(H,18,19).
What are the key properties of 10-(trifluoromethyl)-5H-benzo[b][1,4]benzothiazepin-6-one?
10-(trifluoromethyl)-5H-benzo[b][1,4]benzothiazepin-6-one has a molecular weight of 295.29 g/mol, XLogP of 4.42, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(trifluoromethyl)-5H-benzo[b][1,4]benzothiazepin-6-one is sourced from PubChem (CID 19969439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).