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

C24H19Cl2FN2O2S — CID 5077616

IUPAC4-[(2-chloro-6-fluorophenyl)methyl]-N-[2-(4-chlorophenyl)ethyl]-3-oxo-1,4-benzothiazine-6-carboxamide
SMILESO=C(NCCc1ccc(Cl)cc1)c1ccc2c(c1)N(Cc1c(F)cccc1Cl)C(=O)CS2
InChIInChI=1S/C24H19Cl2FN2O2S/c25-17-7-4-15(5-8-17)10-11-28-24(31)16-6-9-22-21(12-16)29(23(30)14-32-22)13-18-19(26)2-1-3-20(18)27/h1-9,12H,10-11,13-14H2,(H,28,31)
InChIKeyLFOXZFPRKCBMKE-UHFFFAOYSA-N
MW489.40 g/mol
LogP5.74
Rot. Bonds6

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

4-[(2-chloro-6-fluorophenyl)methyl]-N-[2-(4-chlorophenyl)ethyl]-3-oxo-1,4-benzothiazine-6-carboxamide (PubChem CID 5077616) has the molecular formula C24H19Cl2FN2O2S and a molecular weight of 489.40 g/mol. Its IUPAC name is 4-[(2-chloro-6-fluorophenyl)methyl]-N-[2-(4-chlorophenyl)ethyl]-3-oxo-1,4-benzothiazine-6-carboxamide.

Molecular Properties

Compound Name4-[(2-chloro-6-fluorophenyl)methyl]-N-[2-(4-chlorophenyl)ethyl]-3-oxo-1,4-benzothiazine-6-carboxamide
PubChem CID5077616
Molecular FormulaC24H19Cl2FN2O2S
Molecular Weight489.40 g/mol
Exact Mass488.05
IUPAC Name4-[(2-chloro-6-fluorophenyl)methyl]-N-[2-(4-chlorophenyl)ethyl]-3-oxo-1,4-benzothiazine-6-carboxamide
SMILESO=C(NCCc1ccc(Cl)cc1)c1ccc2c(c1)N(Cc1c(F)cccc1Cl)C(=O)CS2
InChIInChI=1S/C24H19Cl2FN2O2S/c25-17-7-4-15(5-8-17)10-11-28-24(31)16-6-9-22-21(12-16)29(23(30)14-32-22)13-18-19(26)2-1-3-20(18)27/h1-9,12H,10-11,13-14H2,(H,28,31)
InChIKeyLFOXZFPRKCBMKE-UHFFFAOYSA-N
XLogP5.74
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.40
LogP ≤ 55.74
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-[2-(4-chlorophenyl)ethyl]-3-oxo-1,4-benzothiazine-6-carboxamide?
The IUPAC name of 4-[(2-chloro-6-fluorophenyl)methyl]-N-[2-(4-chlorophenyl)ethyl]-3-oxo-1,4-benzothiazine-6-carboxamide (CID 5077616) is 4-[(2-chloro-6-fluorophenyl)methyl]-N-[2-(4-chlorophenyl)ethyl]-3-oxo-1,4-benzothiazine-6-carboxamide.
What is the SMILES notation for 4-[(2-chloro-6-fluorophenyl)methyl]-N-[2-(4-chlorophenyl)ethyl]-3-oxo-1,4-benzothiazine-6-carboxamide?
The canonical SMILES for 4-[(2-chloro-6-fluorophenyl)methyl]-N-[2-(4-chlorophenyl)ethyl]-3-oxo-1,4-benzothiazine-6-carboxamide is O=C(NCCc1ccc(Cl)cc1)c1ccc2c(c1)N(Cc1c(F)cccc1Cl)C(=O)CS2.
What is the InChIKey of 4-[(2-chloro-6-fluorophenyl)methyl]-N-[2-(4-chlorophenyl)ethyl]-3-oxo-1,4-benzothiazine-6-carboxamide?
The InChIKey is LFOXZFPRKCBMKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19Cl2FN2O2S/c25-17-7-4-15(5-8-17)10-11-28-24(31)16-6-9-22-21(12-16)29(23(30)14-32-22)13-18-19(26)2-1-3-20(18)27/h1-9,12H,10-11,13-14H2,(H,28,31).
What are the key properties of 4-[(2-chloro-6-fluorophenyl)methyl]-N-[2-(4-chlorophenyl)ethyl]-3-oxo-1,4-benzothiazine-6-carboxamide?
4-[(2-chloro-6-fluorophenyl)methyl]-N-[2-(4-chlorophenyl)ethyl]-3-oxo-1,4-benzothiazine-6-carboxamide has a molecular weight of 489.40 g/mol, XLogP of 5.74, 6 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-[2-(4-chlorophenyl)ethyl]-3-oxo-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 5077616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).