2-[N-propyl-4-(trifluoromethyl)anilino]-1,3-benzothiazin-4-one

C18H15F3N2OS — CID 25230956

IUPAC2-[N-propyl-4-(trifluoromethyl)anilino]-1,3-benzothiazin-4-one
SMILESCCCN(c1ccc(C(F)(F)F)cc1)c1nc(=O)c2ccccc2s1
InChIInChI=1S/C18H15F3N2OS/c1-2-11-23(13-9-7-12(8-10-13)18(19,20)21)17-22-16(24)14-5-3-4-6-15(14)25-17/h3-10H,2,11H2,1H3
InChIKeyGXRXUZGGOTVESF-UHFFFAOYSA-N
MW364.39 g/mol
LogP5.22
Rot. Bonds4

About 2-[N-propyl-4-(trifluoromethyl)anilino]-1,3-benzothiazin-4-one

2-[N-propyl-4-(trifluoromethyl)anilino]-1,3-benzothiazin-4-one (PubChem CID 25230956) has the molecular formula C18H15F3N2OS and a molecular weight of 364.39 g/mol. Its IUPAC name is 2-[N-propyl-4-(trifluoromethyl)anilino]-1,3-benzothiazin-4-one.

Molecular Properties

Compound Name2-[N-propyl-4-(trifluoromethyl)anilino]-1,3-benzothiazin-4-one
PubChem CID25230956
Molecular FormulaC18H15F3N2OS
Molecular Weight364.39 g/mol
Exact Mass364.09
IUPAC Name2-[N-propyl-4-(trifluoromethyl)anilino]-1,3-benzothiazin-4-one
SMILESCCCN(c1ccc(C(F)(F)F)cc1)c1nc(=O)c2ccccc2s1
InChIInChI=1S/C18H15F3N2OS/c1-2-11-23(13-9-7-12(8-10-13)18(19,20)21)17-22-16(24)14-5-3-4-6-15(14)25-17/h3-10H,2,11H2,1H3
InChIKeyGXRXUZGGOTVESF-UHFFFAOYSA-N
XLogP5.22
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.39
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[N-propyl-4-(trifluoromethyl)anilino]-1,3-benzothiazin-4-one?
The IUPAC name of 2-[N-propyl-4-(trifluoromethyl)anilino]-1,3-benzothiazin-4-one (CID 25230956) is 2-[N-propyl-4-(trifluoromethyl)anilino]-1,3-benzothiazin-4-one.
What is the SMILES notation for 2-[N-propyl-4-(trifluoromethyl)anilino]-1,3-benzothiazin-4-one?
The canonical SMILES for 2-[N-propyl-4-(trifluoromethyl)anilino]-1,3-benzothiazin-4-one is CCCN(c1ccc(C(F)(F)F)cc1)c1nc(=O)c2ccccc2s1.
What is the InChIKey of 2-[N-propyl-4-(trifluoromethyl)anilino]-1,3-benzothiazin-4-one?
The InChIKey is GXRXUZGGOTVESF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N2OS/c1-2-11-23(13-9-7-12(8-10-13)18(19,20)21)17-22-16(24)14-5-3-4-6-15(14)25-17/h3-10H,2,11H2,1H3.
What are the key properties of 2-[N-propyl-4-(trifluoromethyl)anilino]-1,3-benzothiazin-4-one?
2-[N-propyl-4-(trifluoromethyl)anilino]-1,3-benzothiazin-4-one has a molecular weight of 364.39 g/mol, XLogP of 5.22, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-propyl-4-(trifluoromethyl)anilino]-1,3-benzothiazin-4-one is sourced from PubChem (CID 25230956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).