2-fluoro-5H-benzo[b][1,4]benzothiazepin-6-one

C13H8FNOS — CID 10776751

IUPAC2-fluoro-5H-benzo[b][1,4]benzothiazepin-6-one
SMILESO=C1Nc2ccc(F)cc2Sc2ccccc21
InChIInChI=1S/C13H8FNOS/c14-8-5-6-10-12(7-8)17-11-4-2-1-3-9(11)13(16)15-10/h1-7H,(H,15,16)
InChIKeyDTEGULKVKHMNIG-UHFFFAOYSA-N
MW245.28 g/mol
LogP3.54
Rot. Bonds

About 2-fluoro-5H-benzo[b][1,4]benzothiazepin-6-one

2-fluoro-5H-benzo[b][1,4]benzothiazepin-6-one (PubChem CID 10776751) has the molecular formula C13H8FNOS and a molecular weight of 245.28 g/mol. Its IUPAC name is 2-fluoro-5H-benzo[b][1,4]benzothiazepin-6-one.

Molecular Properties

Compound Name2-fluoro-5H-benzo[b][1,4]benzothiazepin-6-one
PubChem CID10776751
Molecular FormulaC13H8FNOS
Molecular Weight245.28 g/mol
Exact Mass245.03
IUPAC Name2-fluoro-5H-benzo[b][1,4]benzothiazepin-6-one
SMILESO=C1Nc2ccc(F)cc2Sc2ccccc21
InChIInChI=1S/C13H8FNOS/c14-8-5-6-10-12(7-8)17-11-4-2-1-3-9(11)13(16)15-10/h1-7H,(H,15,16)
InChIKeyDTEGULKVKHMNIG-UHFFFAOYSA-N
XLogP3.54
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5H-benzo[b][1,4]benzothiazepin-6-one?
The IUPAC name of 2-fluoro-5H-benzo[b][1,4]benzothiazepin-6-one (CID 10776751) is 2-fluoro-5H-benzo[b][1,4]benzothiazepin-6-one.
What is the SMILES notation for 2-fluoro-5H-benzo[b][1,4]benzothiazepin-6-one?
The canonical SMILES for 2-fluoro-5H-benzo[b][1,4]benzothiazepin-6-one is O=C1Nc2ccc(F)cc2Sc2ccccc21.
What is the InChIKey of 2-fluoro-5H-benzo[b][1,4]benzothiazepin-6-one?
The InChIKey is DTEGULKVKHMNIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8FNOS/c14-8-5-6-10-12(7-8)17-11-4-2-1-3-9(11)13(16)15-10/h1-7H,(H,15,16).
What are the key properties of 2-fluoro-5H-benzo[b][1,4]benzothiazepin-6-one?
2-fluoro-5H-benzo[b][1,4]benzothiazepin-6-one has a molecular weight of 245.28 g/mol, XLogP of 3.54, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5H-benzo[b][1,4]benzothiazepin-6-one is sourced from PubChem (CID 10776751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).