11-[2-(trifluoromethyl)phenyl]-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one

C23H14F3NOS — CID 2948719

IUPAC11-[2-(trifluoromethyl)phenyl]-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one
SMILESO=C1C2=C(Nc3ccccc3SC2c2ccccc2C(F)(F)F)c2ccccc21
InChIInChI=1S/C23H14F3NOS/c24-23(25,26)16-10-4-3-9-15(16)22-19-20(13-7-1-2-8-14(13)21(19)28)27-17-11-5-6-12-18(17)29-22/h1-12,22,27H
InChIKeyJESUIJPKOXUODO-UHFFFAOYSA-N
MW409.43 g/mol
LogP6.57
Rot. Bonds1

About 11-[2-(trifluoromethyl)phenyl]-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one

11-[2-(trifluoromethyl)phenyl]-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one (PubChem CID 2948719) has the molecular formula C23H14F3NOS and a molecular weight of 409.43 g/mol. Its IUPAC name is 11-[2-(trifluoromethyl)phenyl]-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one.

Molecular Properties

Compound Name11-[2-(trifluoromethyl)phenyl]-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one
PubChem CID2948719
Molecular FormulaC23H14F3NOS
Molecular Weight409.43 g/mol
Exact Mass409.07
IUPAC Name11-[2-(trifluoromethyl)phenyl]-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one
SMILESO=C1C2=C(Nc3ccccc3SC2c2ccccc2C(F)(F)F)c2ccccc21
InChIInChI=1S/C23H14F3NOS/c24-23(25,26)16-10-4-3-9-15(16)22-19-20(13-7-1-2-8-14(13)21(19)28)27-17-11-5-6-12-18(17)29-22/h1-12,22,27H
InChIKeyJESUIJPKOXUODO-UHFFFAOYSA-N
XLogP6.57
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.43
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 11-[2-(trifluoromethyl)phenyl]-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one?
The IUPAC name of 11-[2-(trifluoromethyl)phenyl]-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one (CID 2948719) is 11-[2-(trifluoromethyl)phenyl]-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one.
What is the SMILES notation for 11-[2-(trifluoromethyl)phenyl]-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one?
The canonical SMILES for 11-[2-(trifluoromethyl)phenyl]-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one is O=C1C2=C(Nc3ccccc3SC2c2ccccc2C(F)(F)F)c2ccccc21.
What is the InChIKey of 11-[2-(trifluoromethyl)phenyl]-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one?
The InChIKey is JESUIJPKOXUODO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14F3NOS/c24-23(25,26)16-10-4-3-9-15(16)22-19-20(13-7-1-2-8-14(13)21(19)28)27-17-11-5-6-12-18(17)29-22/h1-12,22,27H.
What are the key properties of 11-[2-(trifluoromethyl)phenyl]-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one?
11-[2-(trifluoromethyl)phenyl]-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one has a molecular weight of 409.43 g/mol, XLogP of 6.57, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[2-(trifluoromethyl)phenyl]-5,11-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one is sourced from PubChem (CID 2948719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).