5-methyl-2-[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one

C23H14F3N3O2S — CID 53095424

IUPAC5-methyl-2-[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one
SMILESCN1C(=O)c2ccccc2Sc2cc(-c3noc(-c4ccc(C(F)(F)F)cc4)n3)ccc21
InChIInChI=1S/C23H14F3N3O2S/c1-29-17-11-8-14(12-19(17)32-18-5-3-2-4-16(18)22(29)30)20-27-21(31-28-20)13-6-9-15(10-7-13)23(24,25)26/h2-12H,1H3
InChIKeyOREBKBFMWINGSN-UHFFFAOYSA-N
MW453.45 g/mol
LogP6.16
Rot. Bonds2

About 5-methyl-2-[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one

5-methyl-2-[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one (PubChem CID 53095424) has the molecular formula C23H14F3N3O2S and a molecular weight of 453.45 g/mol. Its IUPAC name is 5-methyl-2-[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one.

Molecular Properties

Compound Name5-methyl-2-[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one
PubChem CID53095424
Molecular FormulaC23H14F3N3O2S
Molecular Weight453.45 g/mol
Exact Mass453.08
IUPAC Name5-methyl-2-[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one
SMILESCN1C(=O)c2ccccc2Sc2cc(-c3noc(-c4ccc(C(F)(F)F)cc4)n3)ccc21
InChIInChI=1S/C23H14F3N3O2S/c1-29-17-11-8-14(12-19(17)32-18-5-3-2-4-16(18)22(29)30)20-27-21(31-28-20)13-6-9-15(10-7-13)23(24,25)26/h2-12H,1H3
InChIKeyOREBKBFMWINGSN-UHFFFAOYSA-N
XLogP6.16
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.45
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one?
The IUPAC name of 5-methyl-2-[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one (CID 53095424) is 5-methyl-2-[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one.
What is the SMILES notation for 5-methyl-2-[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one?
The canonical SMILES for 5-methyl-2-[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one is CN1C(=O)c2ccccc2Sc2cc(-c3noc(-c4ccc(C(F)(F)F)cc4)n3)ccc21.
What is the InChIKey of 5-methyl-2-[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one?
The InChIKey is OREBKBFMWINGSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14F3N3O2S/c1-29-17-11-8-14(12-19(17)32-18-5-3-2-4-16(18)22(29)30)20-27-21(31-28-20)13-6-9-15(10-7-13)23(24,25)26/h2-12H,1H3.
What are the key properties of 5-methyl-2-[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one?
5-methyl-2-[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one has a molecular weight of 453.45 g/mol, XLogP of 6.16, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzo[b][1,4]benzothiazepin-6-one is sourced from PubChem (CID 53095424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).