4-methyl-11,11-dioxo-10-(trifluoromethyl)-5H-benzo[b][1,4]benzothiazepin-6-one

C15H10F3NO3S — CID 67715240

IUPAC4-methyl-11,11-dioxo-10-(trifluoromethyl)-5H-benzo[b][1,4]benzothiazepin-6-one
SMILESCc1cccc2c1NC(=O)c1cccc(C(F)(F)F)c1S2(=O)=O
InChIInChI=1S/C15H10F3NO3S/c1-8-4-2-7-11-12(8)19-14(20)9-5-3-6-10(15(16,17)18)13(9)23(11,21)22/h2-7H,1H3,(H,19,20)
InChIKeyQLVPHFCWKXLBPK-UHFFFAOYSA-N
MW341.31 g/mol
LogP3.41
Rot. Bonds

About 4-methyl-11,11-dioxo-10-(trifluoromethyl)-5H-benzo[b][1,4]benzothiazepin-6-one

4-methyl-11,11-dioxo-10-(trifluoromethyl)-5H-benzo[b][1,4]benzothiazepin-6-one (PubChem CID 67715240) has the molecular formula C15H10F3NO3S and a molecular weight of 341.31 g/mol. Its IUPAC name is 4-methyl-11,11-dioxo-10-(trifluoromethyl)-5H-benzo[b][1,4]benzothiazepin-6-one.

Molecular Properties

Compound Name4-methyl-11,11-dioxo-10-(trifluoromethyl)-5H-benzo[b][1,4]benzothiazepin-6-one
PubChem CID67715240
Molecular FormulaC15H10F3NO3S
Molecular Weight341.31 g/mol
Exact Mass341.03
IUPAC Name4-methyl-11,11-dioxo-10-(trifluoromethyl)-5H-benzo[b][1,4]benzothiazepin-6-one
SMILESCc1cccc2c1NC(=O)c1cccc(C(F)(F)F)c1S2(=O)=O
InChIInChI=1S/C15H10F3NO3S/c1-8-4-2-7-11-12(8)19-14(20)9-5-3-6-10(15(16,17)18)13(9)23(11,21)22/h2-7H,1H3,(H,19,20)
InChIKeyQLVPHFCWKXLBPK-UHFFFAOYSA-N
XLogP3.41
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.31
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-11,11-dioxo-10-(trifluoromethyl)-5H-benzo[b][1,4]benzothiazepin-6-one?
The IUPAC name of 4-methyl-11,11-dioxo-10-(trifluoromethyl)-5H-benzo[b][1,4]benzothiazepin-6-one (CID 67715240) is 4-methyl-11,11-dioxo-10-(trifluoromethyl)-5H-benzo[b][1,4]benzothiazepin-6-one.
What is the SMILES notation for 4-methyl-11,11-dioxo-10-(trifluoromethyl)-5H-benzo[b][1,4]benzothiazepin-6-one?
The canonical SMILES for 4-methyl-11,11-dioxo-10-(trifluoromethyl)-5H-benzo[b][1,4]benzothiazepin-6-one is Cc1cccc2c1NC(=O)c1cccc(C(F)(F)F)c1S2(=O)=O.
What is the InChIKey of 4-methyl-11,11-dioxo-10-(trifluoromethyl)-5H-benzo[b][1,4]benzothiazepin-6-one?
The InChIKey is QLVPHFCWKXLBPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F3NO3S/c1-8-4-2-7-11-12(8)19-14(20)9-5-3-6-10(15(16,17)18)13(9)23(11,21)22/h2-7H,1H3,(H,19,20).
What are the key properties of 4-methyl-11,11-dioxo-10-(trifluoromethyl)-5H-benzo[b][1,4]benzothiazepin-6-one?
4-methyl-11,11-dioxo-10-(trifluoromethyl)-5H-benzo[b][1,4]benzothiazepin-6-one has a molecular weight of 341.31 g/mol, XLogP of 3.41, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-11,11-dioxo-10-(trifluoromethyl)-5H-benzo[b][1,4]benzothiazepin-6-one is sourced from PubChem (CID 67715240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).