4-[(2-chloro-4-fluorophenyl)methyl]-1,4-benzothiazin-3-one

C15H11ClFNOS — CID 4064219

IUPAC4-[(2-chloro-4-fluorophenyl)methyl]-1,4-benzothiazin-3-one
SMILESO=C1CSc2ccccc2N1Cc1ccc(F)cc1Cl
InChIInChI=1S/C15H11ClFNOS/c16-12-7-11(17)6-5-10(12)8-18-13-3-1-2-4-14(13)20-9-15(18)19/h1-7H,8-9H2
InChIKeyBCFHUZVIZUHKMC-UHFFFAOYSA-N
MW307.78 g/mol
LogP4.12
Rot. Bonds2

About 4-[(2-chloro-4-fluorophenyl)methyl]-1,4-benzothiazin-3-one

4-[(2-chloro-4-fluorophenyl)methyl]-1,4-benzothiazin-3-one (PubChem CID 4064219) has the molecular formula C15H11ClFNOS and a molecular weight of 307.78 g/mol. Its IUPAC name is 4-[(2-chloro-4-fluorophenyl)methyl]-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name4-[(2-chloro-4-fluorophenyl)methyl]-1,4-benzothiazin-3-one
PubChem CID4064219
Molecular FormulaC15H11ClFNOS
Molecular Weight307.78 g/mol
Exact Mass307.02
IUPAC Name4-[(2-chloro-4-fluorophenyl)methyl]-1,4-benzothiazin-3-one
SMILESO=C1CSc2ccccc2N1Cc1ccc(F)cc1Cl
InChIInChI=1S/C15H11ClFNOS/c16-12-7-11(17)6-5-10(12)8-18-13-3-1-2-4-14(13)20-9-15(18)19/h1-7H,8-9H2
InChIKeyBCFHUZVIZUHKMC-UHFFFAOYSA-N
XLogP4.12
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.78
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-4-fluorophenyl)methyl]-1,4-benzothiazin-3-one?
The IUPAC name of 4-[(2-chloro-4-fluorophenyl)methyl]-1,4-benzothiazin-3-one (CID 4064219) is 4-[(2-chloro-4-fluorophenyl)methyl]-1,4-benzothiazin-3-one.
What is the SMILES notation for 4-[(2-chloro-4-fluorophenyl)methyl]-1,4-benzothiazin-3-one?
The canonical SMILES for 4-[(2-chloro-4-fluorophenyl)methyl]-1,4-benzothiazin-3-one is O=C1CSc2ccccc2N1Cc1ccc(F)cc1Cl.
What is the InChIKey of 4-[(2-chloro-4-fluorophenyl)methyl]-1,4-benzothiazin-3-one?
The InChIKey is BCFHUZVIZUHKMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClFNOS/c16-12-7-11(17)6-5-10(12)8-18-13-3-1-2-4-14(13)20-9-15(18)19/h1-7H,8-9H2.
What are the key properties of 4-[(2-chloro-4-fluorophenyl)methyl]-1,4-benzothiazin-3-one?
4-[(2-chloro-4-fluorophenyl)methyl]-1,4-benzothiazin-3-one has a molecular weight of 307.78 g/mol, XLogP of 4.12, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-4-fluorophenyl)methyl]-1,4-benzothiazin-3-one is sourced from PubChem (CID 4064219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).