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

C23H17ClF2N2O2S — CID 3369827

IUPAC4-[(2-chloro-6-fluorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide
SMILESO=C(NCc1ccc(F)cc1)c1ccc2c(c1)N(Cc1c(F)cccc1Cl)C(=O)CS2
InChIInChI=1S/C23H17ClF2N2O2S/c24-18-2-1-3-19(26)17(18)12-28-20-10-15(6-9-21(20)31-13-22(28)29)23(30)27-11-14-4-7-16(25)8-5-14/h1-10H,11-13H2,(H,27,30)
InChIKeyOYPGIMPTELRORJ-UHFFFAOYSA-N
MW458.92 g/mol
LogP5.19
Rot. Bonds5

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

4-[(2-chloro-6-fluorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide (PubChem CID 3369827) has the molecular formula C23H17ClF2N2O2S and a molecular weight of 458.92 g/mol. Its IUPAC name is 4-[(2-chloro-6-fluorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide.

Molecular Properties

Compound Name4-[(2-chloro-6-fluorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide
PubChem CID3369827
Molecular FormulaC23H17ClF2N2O2S
Molecular Weight458.92 g/mol
Exact Mass458.07
IUPAC Name4-[(2-chloro-6-fluorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide
SMILESO=C(NCc1ccc(F)cc1)c1ccc2c(c1)N(Cc1c(F)cccc1Cl)C(=O)CS2
InChIInChI=1S/C23H17ClF2N2O2S/c24-18-2-1-3-19(26)17(18)12-28-20-10-15(6-9-21(20)31-13-22(28)29)23(30)27-11-14-4-7-16(25)8-5-14/h1-10H,11-13H2,(H,27,30)
InChIKeyOYPGIMPTELRORJ-UHFFFAOYSA-N
XLogP5.19
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.92
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-6-fluorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide?
The IUPAC name of 4-[(2-chloro-6-fluorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide (CID 3369827) is 4-[(2-chloro-6-fluorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide.
What is the SMILES notation for 4-[(2-chloro-6-fluorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide?
The canonical SMILES for 4-[(2-chloro-6-fluorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide is O=C(NCc1ccc(F)cc1)c1ccc2c(c1)N(Cc1c(F)cccc1Cl)C(=O)CS2.
What is the InChIKey of 4-[(2-chloro-6-fluorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide?
The InChIKey is OYPGIMPTELRORJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClF2N2O2S/c24-18-2-1-3-19(26)17(18)12-28-20-10-15(6-9-21(20)31-13-22(28)29)23(30)27-11-14-4-7-16(25)8-5-14/h1-10H,11-13H2,(H,27,30).
What are the key properties of 4-[(2-chloro-6-fluorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide?
4-[(2-chloro-6-fluorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide has a molecular weight of 458.92 g/mol, XLogP of 5.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-6-fluorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 3369827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).