5-[(2-fluorophenyl)methyl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one

C16H14FNO3S — CID 20890343

IUPAC5-[(2-fluorophenyl)methyl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one
SMILESO=C1CCS(=O)(=O)c2ccccc2N1Cc1ccccc1F
InChIInChI=1S/C16H14FNO3S/c17-13-6-2-1-5-12(13)11-18-14-7-3-4-8-15(14)22(20,21)10-9-16(18)19/h1-8H,9-11H2
InChIKeySTOBPUHXRPFXFF-UHFFFAOYSA-N
MW319.36 g/mol
LogP2.54
Rot. Bonds2

About 5-[(2-fluorophenyl)methyl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one

5-[(2-fluorophenyl)methyl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one (PubChem CID 20890343) has the molecular formula C16H14FNO3S and a molecular weight of 319.36 g/mol. Its IUPAC name is 5-[(2-fluorophenyl)methyl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one.

Molecular Properties

Compound Name5-[(2-fluorophenyl)methyl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one
PubChem CID20890343
Molecular FormulaC16H14FNO3S
Molecular Weight319.36 g/mol
Exact Mass319.07
IUPAC Name5-[(2-fluorophenyl)methyl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one
SMILESO=C1CCS(=O)(=O)c2ccccc2N1Cc1ccccc1F
InChIInChI=1S/C16H14FNO3S/c17-13-6-2-1-5-12(13)11-18-14-7-3-4-8-15(14)22(20,21)10-9-16(18)19/h1-8H,9-11H2
InChIKeySTOBPUHXRPFXFF-UHFFFAOYSA-N
XLogP2.54
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-fluorophenyl)methyl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one?
The IUPAC name of 5-[(2-fluorophenyl)methyl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one (CID 20890343) is 5-[(2-fluorophenyl)methyl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one.
What is the SMILES notation for 5-[(2-fluorophenyl)methyl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one?
The canonical SMILES for 5-[(2-fluorophenyl)methyl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one is O=C1CCS(=O)(=O)c2ccccc2N1Cc1ccccc1F.
What is the InChIKey of 5-[(2-fluorophenyl)methyl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one?
The InChIKey is STOBPUHXRPFXFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FNO3S/c17-13-6-2-1-5-12(13)11-18-14-7-3-4-8-15(14)22(20,21)10-9-16(18)19/h1-8H,9-11H2.
What are the key properties of 5-[(2-fluorophenyl)methyl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one?
5-[(2-fluorophenyl)methyl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one has a molecular weight of 319.36 g/mol, XLogP of 2.54, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-fluorophenyl)methyl]-1,1-dioxo-2,3-dihydro-1λ6,5-benzothiazepin-4-one is sourced from PubChem (CID 20890343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).