N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide

C18H11ClF6N2O2S — CID 2910831

IUPACN-[4-chloro-3-(trifluoromethyl)phenyl]-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
SMILESO=C(CC1Sc2ccc(C(F)(F)F)cc2NC1=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C18H11ClF6N2O2S/c19-11-3-2-9(6-10(11)18(23,24)25)26-15(28)7-14-16(29)27-12-5-8(17(20,21)22)1-4-13(12)30-14/h1-6,14H,7H2,(H,26,28)(H,27,29)
InChIKeyNWCFGGGTZNZSRA-UHFFFAOYSA-N
MW468.81 g/mol
LogP5.82
Rot. Bonds3

About N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide

N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide (PubChem CID 2910831) has the molecular formula C18H11ClF6N2O2S and a molecular weight of 468.81 g/mol. Its IUPAC name is N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide.

Molecular Properties

Compound NameN-[4-chloro-3-(trifluoromethyl)phenyl]-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
PubChem CID2910831
Molecular FormulaC18H11ClF6N2O2S
Molecular Weight468.81 g/mol
Exact Mass468.01
IUPAC NameN-[4-chloro-3-(trifluoromethyl)phenyl]-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide
SMILESO=C(CC1Sc2ccc(C(F)(F)F)cc2NC1=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C18H11ClF6N2O2S/c19-11-3-2-9(6-10(11)18(23,24)25)26-15(28)7-14-16(29)27-12-5-8(17(20,21)22)1-4-13(12)30-14/h1-6,14H,7H2,(H,26,28)(H,27,29)
InChIKeyNWCFGGGTZNZSRA-UHFFFAOYSA-N
XLogP5.82
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.81
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide?
The IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide (CID 2910831) is N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide.
What is the SMILES notation for N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide?
The canonical SMILES for N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide is O=C(CC1Sc2ccc(C(F)(F)F)cc2NC1=O)Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide?
The InChIKey is NWCFGGGTZNZSRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClF6N2O2S/c19-11-3-2-9(6-10(11)18(23,24)25)26-15(28)7-14-16(29)27-12-5-8(17(20,21)22)1-4-13(12)30-14/h1-6,14H,7H2,(H,26,28)(H,27,29).
What are the key properties of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide?
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide has a molecular weight of 468.81 g/mol, XLogP of 5.82, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[3-oxo-6-(trifluoromethyl)-4H-1,4-benzothiazin-2-yl]acetamide is sourced from PubChem (CID 2910831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).