4-[(2-chloro-6-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carbonitrile

C16H10ClFN2OS — CID 166061386

IUPAC4-[(2-chloro-6-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carbonitrile
SMILESN#Cc1ccc2c(c1)N(Cc1c(F)cccc1Cl)C(=O)CS2
InChIInChI=1S/C16H10ClFN2OS/c17-12-2-1-3-13(18)11(12)8-20-14-6-10(7-19)4-5-15(14)22-9-16(20)21/h1-6H,8-9H2
InChIKeyBJCWMNXEHYZLAE-UHFFFAOYSA-N
MW332.79 g/mol
LogP3.99
Rot. Bonds2

About 4-[(2-chloro-6-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carbonitrile

4-[(2-chloro-6-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carbonitrile (PubChem CID 166061386) has the molecular formula C16H10ClFN2OS and a molecular weight of 332.79 g/mol. Its IUPAC name is 4-[(2-chloro-6-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carbonitrile.

Molecular Properties

Compound Name4-[(2-chloro-6-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carbonitrile
PubChem CID166061386
Molecular FormulaC16H10ClFN2OS
Molecular Weight332.79 g/mol
Exact Mass332.02
IUPAC Name4-[(2-chloro-6-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carbonitrile
SMILESN#Cc1ccc2c(c1)N(Cc1c(F)cccc1Cl)C(=O)CS2
InChIInChI=1S/C16H10ClFN2OS/c17-12-2-1-3-13(18)11(12)8-20-14-6-10(7-19)4-5-15(14)22-9-16(20)21/h1-6H,8-9H2
InChIKeyBJCWMNXEHYZLAE-UHFFFAOYSA-N
XLogP3.99
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.79
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-6-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carbonitrile?
The IUPAC name of 4-[(2-chloro-6-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carbonitrile (CID 166061386) is 4-[(2-chloro-6-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carbonitrile.
What is the SMILES notation for 4-[(2-chloro-6-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carbonitrile?
The canonical SMILES for 4-[(2-chloro-6-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carbonitrile is N#Cc1ccc2c(c1)N(Cc1c(F)cccc1Cl)C(=O)CS2.
What is the InChIKey of 4-[(2-chloro-6-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carbonitrile?
The InChIKey is BJCWMNXEHYZLAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClFN2OS/c17-12-2-1-3-13(18)11(12)8-20-14-6-10(7-19)4-5-15(14)22-9-16(20)21/h1-6H,8-9H2.
What are the key properties of 4-[(2-chloro-6-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carbonitrile?
4-[(2-chloro-6-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carbonitrile has a molecular weight of 332.79 g/mol, XLogP of 3.99, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-6-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carbonitrile is sourced from PubChem (CID 166061386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).