2-[(2E)-2-hydrazinylidene-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl]-1-(4-phenylphenyl)ethanone

C21H21N3OS — CID 59877336

IUPAC2-[(2E)-2-hydrazinylidene-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl]-1-(4-phenylphenyl)ethanone
SMILESN/N=c1/sc2c(n1CC(=O)c1ccc(-c3ccccc3)cc1)CCCC2
InChIInChI=1S/C21H21N3OS/c22-23-21-24(18-8-4-5-9-20(18)26-21)14-19(25)17-12-10-16(11-13-17)15-6-2-1-3-7-15/h1-3,6-7,10-13H,4-5,8-9,14,22H2/b23-21+
InChIKeyAAWRQYKWGPQLAO-XTQSDGFTSA-N
MW363.49 g/mol
LogP3.75
Rot. Bonds4

About 2-[(2E)-2-hydrazinylidene-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl]-1-(4-phenylphenyl)ethanone

2-[(2E)-2-hydrazinylidene-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl]-1-(4-phenylphenyl)ethanone (PubChem CID 59877336) has the molecular formula C21H21N3OS and a molecular weight of 363.49 g/mol. Its IUPAC name is 2-[(2E)-2-hydrazinylidene-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl]-1-(4-phenylphenyl)ethanone.

Molecular Properties

Compound Name2-[(2E)-2-hydrazinylidene-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl]-1-(4-phenylphenyl)ethanone
PubChem CID59877336
Molecular FormulaC21H21N3OS
Molecular Weight363.49 g/mol
Exact Mass363.14
IUPAC Name2-[(2E)-2-hydrazinylidene-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl]-1-(4-phenylphenyl)ethanone
SMILESN/N=c1/sc2c(n1CC(=O)c1ccc(-c3ccccc3)cc1)CCCC2
InChIInChI=1S/C21H21N3OS/c22-23-21-24(18-8-4-5-9-20(18)26-21)14-19(25)17-12-10-16(11-13-17)15-6-2-1-3-7-15/h1-3,6-7,10-13H,4-5,8-9,14,22H2/b23-21+
InChIKeyAAWRQYKWGPQLAO-XTQSDGFTSA-N
XLogP3.75
TPSA60.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.49
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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
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
1-(3,4-Difluorophenyl)-2-(2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)ethanone
CID 11545562

Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-2-hydrazinylidene-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl]-1-(4-phenylphenyl)ethanone?
The IUPAC name of 2-[(2E)-2-hydrazinylidene-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl]-1-(4-phenylphenyl)ethanone (CID 59877336) is 2-[(2E)-2-hydrazinylidene-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl]-1-(4-phenylphenyl)ethanone.
What is the SMILES notation for 2-[(2E)-2-hydrazinylidene-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl]-1-(4-phenylphenyl)ethanone?
The canonical SMILES for 2-[(2E)-2-hydrazinylidene-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl]-1-(4-phenylphenyl)ethanone is N/N=c1/sc2c(n1CC(=O)c1ccc(-c3ccccc3)cc1)CCCC2.
What is the InChIKey of 2-[(2E)-2-hydrazinylidene-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl]-1-(4-phenylphenyl)ethanone?
The InChIKey is AAWRQYKWGPQLAO-XTQSDGFTSA-N. The full InChI is InChI=1S/C21H21N3OS/c22-23-21-24(18-8-4-5-9-20(18)26-21)14-19(25)17-12-10-16(11-13-17)15-6-2-1-3-7-15/h1-3,6-7,10-13H,4-5,8-9,14,22H2/b23-21+.
What are the key properties of 2-[(2E)-2-hydrazinylidene-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl]-1-(4-phenylphenyl)ethanone?
2-[(2E)-2-hydrazinylidene-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl]-1-(4-phenylphenyl)ethanone has a molecular weight of 363.49 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-2-hydrazinylidene-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl]-1-(4-phenylphenyl)ethanone is sourced from PubChem (CID 59877336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).