1-(4-fluorophenyl)-2-(2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)ethanone;hydrobromide

C15H16BrFN2OS — CID 45265617

IUPAC1-(4-fluorophenyl)-2-(2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)ethanone;hydrobromide
SMILESBr.[H]/N=c1\sc2c(n1CC(=O)c1ccc(F)cc1)CCCC2
InChIInChI=1S/C15H15FN2OS.BrH/c16-11-7-5-10(6-8-11)13(19)9-18-12-3-1-2-4-14(12)20-15(18)17;/h5-8,17H,1-4,9H2;1H/b17-15-;
InChIKeyONKSNVIZYLZIEO-NYDCQJDFSA-N
MW371.28 g/mol
LogP3.51
Rot. Bonds3

About 1-(4-fluorophenyl)-2-(2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)ethanone;hydrobromide

1-(4-fluorophenyl)-2-(2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)ethanone;hydrobromide (PubChem CID 45265617) has the molecular formula C15H16BrFN2OS and a molecular weight of 371.28 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-2-(2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)ethanone;hydrobromide.

Molecular Properties

Compound Name1-(4-fluorophenyl)-2-(2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)ethanone;hydrobromide
PubChem CID45265617
Molecular FormulaC15H16BrFN2OS
Molecular Weight371.28 g/mol
Exact Mass370.02
IUPAC Name1-(4-fluorophenyl)-2-(2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)ethanone;hydrobromide
SMILESBr.[H]/N=c1\sc2c(n1CC(=O)c1ccc(F)cc1)CCCC2
InChIInChI=1S/C15H15FN2OS.BrH/c16-11-7-5-10(6-8-11)13(19)9-18-12-3-1-2-4-14(12)20-15(18)17;/h5-8,17H,1-4,9H2;1H/b17-15-;
InChIKeyONKSNVIZYLZIEO-NYDCQJDFSA-N
XLogP3.51
TPSA45.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.28
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(4-fluorophenyl)-2-(2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)ethanone;hydrobromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-2-(2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)ethanone;hydrobromide?
The IUPAC name of 1-(4-fluorophenyl)-2-(2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)ethanone;hydrobromide (CID 45265617) is 1-(4-fluorophenyl)-2-(2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)ethanone;hydrobromide.
What is the SMILES notation for 1-(4-fluorophenyl)-2-(2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)ethanone;hydrobromide?
The canonical SMILES for 1-(4-fluorophenyl)-2-(2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)ethanone;hydrobromide is Br.[H]/N=c1\sc2c(n1CC(=O)c1ccc(F)cc1)CCCC2.
What is the InChIKey of 1-(4-fluorophenyl)-2-(2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)ethanone;hydrobromide?
The InChIKey is ONKSNVIZYLZIEO-NYDCQJDFSA-N. The full InChI is InChI=1S/C15H15FN2OS.BrH/c16-11-7-5-10(6-8-11)13(19)9-18-12-3-1-2-4-14(12)20-15(18)17;/h5-8,17H,1-4,9H2;1H/b17-15-;.
What are the key properties of 1-(4-fluorophenyl)-2-(2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)ethanone;hydrobromide?
1-(4-fluorophenyl)-2-(2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)ethanone;hydrobromide has a molecular weight of 371.28 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-2-(2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)ethanone;hydrobromide is sourced from PubChem (CID 45265617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).