2-[4-(trifluoromethoxy)phenyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one

C16H12F3NO2S — CID 2740744

IUPAC2-[4-(trifluoromethoxy)phenyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one
SMILESO=C1CC(c2ccc(OC(F)(F)F)cc2)Sc2ccccc2N1
InChIInChI=1S/C16H12F3NO2S/c17-16(18,19)22-11-7-5-10(6-8-11)14-9-15(21)20-12-3-1-2-4-13(12)23-14/h1-8,14H,9H2,(H,20,21)
InChIKeyXXHBVRLQDQVVAH-UHFFFAOYSA-N
MW339.34 g/mol
LogP4.76
Rot. Bonds2

About 2-[4-(trifluoromethoxy)phenyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one

2-[4-(trifluoromethoxy)phenyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one (PubChem CID 2740744) has the molecular formula C16H12F3NO2S and a molecular weight of 339.34 g/mol. Its IUPAC name is 2-[4-(trifluoromethoxy)phenyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one.

Molecular Properties

Compound Name2-[4-(trifluoromethoxy)phenyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one
PubChem CID2740744
Molecular FormulaC16H12F3NO2S
Molecular Weight339.34 g/mol
Exact Mass339.05
IUPAC Name2-[4-(trifluoromethoxy)phenyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one
SMILESO=C1CC(c2ccc(OC(F)(F)F)cc2)Sc2ccccc2N1
InChIInChI=1S/C16H12F3NO2S/c17-16(18,19)22-11-7-5-10(6-8-11)14-9-15(21)20-12-3-1-2-4-13(12)23-14/h1-8,14H,9H2,(H,20,21)
InChIKeyXXHBVRLQDQVVAH-UHFFFAOYSA-N
XLogP4.76
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.34
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(trifluoromethoxy)phenyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
The IUPAC name of 2-[4-(trifluoromethoxy)phenyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one (CID 2740744) is 2-[4-(trifluoromethoxy)phenyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one.
What is the SMILES notation for 2-[4-(trifluoromethoxy)phenyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
The canonical SMILES for 2-[4-(trifluoromethoxy)phenyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one is O=C1CC(c2ccc(OC(F)(F)F)cc2)Sc2ccccc2N1.
What is the InChIKey of 2-[4-(trifluoromethoxy)phenyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
The InChIKey is XXHBVRLQDQVVAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3NO2S/c17-16(18,19)22-11-7-5-10(6-8-11)14-9-15(21)20-12-3-1-2-4-13(12)23-14/h1-8,14H,9H2,(H,20,21).
What are the key properties of 2-[4-(trifluoromethoxy)phenyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
2-[4-(trifluoromethoxy)phenyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one has a molecular weight of 339.34 g/mol, XLogP of 4.76, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(trifluoromethoxy)phenyl]-3,5-dihydro-2H-1,5-benzothiazepin-4-one is sourced from PubChem (CID 2740744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).