2-(2-imino-4,4a,5,6,7,8,8a,9-octahydrobenzo[f][1,3]benzothiazol-3-yl)-1-(4-methylphenyl)ethanone;hydrobromide

C20H25BrN2OS — CID 11589848

IUPAC2-(2-imino-4,4a,5,6,7,8,8a,9-octahydrobenzo[f][1,3]benzothiazol-3-yl)-1-(4-methylphenyl)ethanone;hydrobromide
SMILESBr.[H]/N=c1\sc2c(n1CC(=O)c1ccc(C)cc1)CC1CCCCC1C2
InChIInChI=1S/C20H24N2OS.BrH/c1-13-6-8-14(9-7-13)18(23)12-22-17-10-15-4-2-3-5-16(15)11-19(17)24-20(22)21;/h6-9,15-16,21H,2-5,10-12H2,1H3;1H/b21-20-;
InChIKeyLWFOJVKAFJYOTR-CFRCJOIHSA-N
MW421.40 g/mol
LogP4.70
Rot. Bonds3

About 2-(2-imino-4,4a,5,6,7,8,8a,9-octahydrobenzo[f][1,3]benzothiazol-3-yl)-1-(4-methylphenyl)ethanone;hydrobromide

2-(2-imino-4,4a,5,6,7,8,8a,9-octahydrobenzo[f][1,3]benzothiazol-3-yl)-1-(4-methylphenyl)ethanone;hydrobromide (PubChem CID 11589848) has the molecular formula C20H25BrN2OS and a molecular weight of 421.40 g/mol. Its IUPAC name is 2-(2-imino-4,4a,5,6,7,8,8a,9-octahydrobenzo[f][1,3]benzothiazol-3-yl)-1-(4-methylphenyl)ethanone;hydrobromide.

Molecular Properties

Compound Name2-(2-imino-4,4a,5,6,7,8,8a,9-octahydrobenzo[f][1,3]benzothiazol-3-yl)-1-(4-methylphenyl)ethanone;hydrobromide
PubChem CID11589848
Molecular FormulaC20H25BrN2OS
Molecular Weight421.40 g/mol
Exact Mass420.09
IUPAC Name2-(2-imino-4,4a,5,6,7,8,8a,9-octahydrobenzo[f][1,3]benzothiazol-3-yl)-1-(4-methylphenyl)ethanone;hydrobromide
SMILESBr.[H]/N=c1\sc2c(n1CC(=O)c1ccc(C)cc1)CC1CCCCC1C2
InChIInChI=1S/C20H24N2OS.BrH/c1-13-6-8-14(9-7-13)18(23)12-22-17-10-15-4-2-3-5-16(15)11-19(17)24-20(22)21;/h6-9,15-16,21H,2-5,10-12H2,1H3;1H/b21-20-;
InChIKeyLWFOJVKAFJYOTR-CFRCJOIHSA-N
XLogP4.70
TPSA45.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.40
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(2-imino-4,4a,5,6,7,8,8a,9-octahydrobenzo[f][1,3]benzothiazol-3-yl)-1-(4-methylphenyl)ethanone;hydrobromide with MolForge

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Related Compounds

2-(2-Imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)-1-(4-methylphenyl)ethanone
CID 4817
Pifithrin
CID 9929138
1-(4-Biphenylyl)-2-(2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3(2H)-yl)ethanone hydrobromide
CID 45262374
1-(4-Fluorophenyl)-2-(2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)ethanone;hydrobromide
CID 45265617
1-[1,1'-Biphenyl]-4-yl-2-(2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3(2H)-yl)ethanone
CID 630212
2-(2-Imino-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)-1-(4-methylphenyl)ethanone;hydrobromide
CID 9886207
2-[2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3(2H)-yl]-1-phenyl-1-ethanone hydrobromide
CID 10132736
CID 15944810
CID 15944810
2-(2-Imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)-1-phenylethanone
CID 3787830
1-(4-fluorophenyl)-2-[2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3(2H)-yl]-1-ethanone
CID 3789520
1-(3-Fluorophenyl)-2-(2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)ethanone
CID 11595852
2-(2-Imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)-1-(4-naphthalen-2-ylphenyl)ethanone
CID 11547476

Frequently Asked Questions

What is the IUPAC name of 2-(2-imino-4,4a,5,6,7,8,8a,9-octahydrobenzo[f][1,3]benzothiazol-3-yl)-1-(4-methylphenyl)ethanone;hydrobromide?
The IUPAC name of 2-(2-imino-4,4a,5,6,7,8,8a,9-octahydrobenzo[f][1,3]benzothiazol-3-yl)-1-(4-methylphenyl)ethanone;hydrobromide (CID 11589848) is 2-(2-imino-4,4a,5,6,7,8,8a,9-octahydrobenzo[f][1,3]benzothiazol-3-yl)-1-(4-methylphenyl)ethanone;hydrobromide.
What is the SMILES notation for 2-(2-imino-4,4a,5,6,7,8,8a,9-octahydrobenzo[f][1,3]benzothiazol-3-yl)-1-(4-methylphenyl)ethanone;hydrobromide?
The canonical SMILES for 2-(2-imino-4,4a,5,6,7,8,8a,9-octahydrobenzo[f][1,3]benzothiazol-3-yl)-1-(4-methylphenyl)ethanone;hydrobromide is Br.[H]/N=c1\sc2c(n1CC(=O)c1ccc(C)cc1)CC1CCCCC1C2.
What is the InChIKey of 2-(2-imino-4,4a,5,6,7,8,8a,9-octahydrobenzo[f][1,3]benzothiazol-3-yl)-1-(4-methylphenyl)ethanone;hydrobromide?
The InChIKey is LWFOJVKAFJYOTR-CFRCJOIHSA-N. The full InChI is InChI=1S/C20H24N2OS.BrH/c1-13-6-8-14(9-7-13)18(23)12-22-17-10-15-4-2-3-5-16(15)11-19(17)24-20(22)21;/h6-9,15-16,21H,2-5,10-12H2,1H3;1H/b21-20-;.
What are the key properties of 2-(2-imino-4,4a,5,6,7,8,8a,9-octahydrobenzo[f][1,3]benzothiazol-3-yl)-1-(4-methylphenyl)ethanone;hydrobromide?
2-(2-imino-4,4a,5,6,7,8,8a,9-octahydrobenzo[f][1,3]benzothiazol-3-yl)-1-(4-methylphenyl)ethanone;hydrobromide has a molecular weight of 421.40 g/mol, XLogP of 4.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-imino-4,4a,5,6,7,8,8a,9-octahydrobenzo[f][1,3]benzothiazol-3-yl)-1-(4-methylphenyl)ethanone;hydrobromide is sourced from PubChem (CID 11589848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).