2-(2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)-1-[4-(trifluoromethyl)phenyl]ethanone

C16H15F3N2OS — CID 11625947

IUPAC2-(2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)-1-[4-(trifluoromethyl)phenyl]ethanone
SMILES[H]/N=c1\sc2c(n1CC(=O)c1ccc(C(F)(F)F)cc1)CCCC2
InChIInChI=1S/C16H15F3N2OS/c17-16(18,19)11-7-5-10(6-8-11)13(22)9-21-12-3-1-2-4-14(12)23-15(21)20/h5-8,20H,1-4,9H2/b20-15-
InChIKeyLVBPJOGIFSJINJ-HKWRFOASSA-N
MW340.37 g/mol
LogP3.81
Rot. Bonds3

About 2-(2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)-1-[4-(trifluoromethyl)phenyl]ethanone

2-(2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)-1-[4-(trifluoromethyl)phenyl]ethanone (PubChem CID 11625947) has the molecular formula C16H15F3N2OS and a molecular weight of 340.37 g/mol. Its IUPAC name is 2-(2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)-1-[4-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name2-(2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)-1-[4-(trifluoromethyl)phenyl]ethanone
PubChem CID11625947
Molecular FormulaC16H15F3N2OS
Molecular Weight340.37 g/mol
Exact Mass340.09
IUPAC Name2-(2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)-1-[4-(trifluoromethyl)phenyl]ethanone
SMILES[H]/N=c1\sc2c(n1CC(=O)c1ccc(C(F)(F)F)cc1)CCCC2
InChIInChI=1S/C16H15F3N2OS/c17-16(18,19)11-7-5-10(6-8-11)13(22)9-21-12-3-1-2-4-14(12)23-15(21)20/h5-8,20H,1-4,9H2/b20-15-
InChIKeyLVBPJOGIFSJINJ-HKWRFOASSA-N
XLogP3.81
TPSA45.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.37
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)-1-[4-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 2-(2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)-1-[4-(trifluoromethyl)phenyl]ethanone (CID 11625947) is 2-(2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)-1-[4-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 2-(2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)-1-[4-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 2-(2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)-1-[4-(trifluoromethyl)phenyl]ethanone is [H]/N=c1\sc2c(n1CC(=O)c1ccc(C(F)(F)F)cc1)CCCC2.
What is the InChIKey of 2-(2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)-1-[4-(trifluoromethyl)phenyl]ethanone?
The InChIKey is LVBPJOGIFSJINJ-HKWRFOASSA-N. The full InChI is InChI=1S/C16H15F3N2OS/c17-16(18,19)11-7-5-10(6-8-11)13(22)9-21-12-3-1-2-4-14(12)23-15(21)20/h5-8,20H,1-4,9H2/b20-15-.
What are the key properties of 2-(2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)-1-[4-(trifluoromethyl)phenyl]ethanone?
2-(2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)-1-[4-(trifluoromethyl)phenyl]ethanone has a molecular weight of 340.37 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)-1-[4-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 11625947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).