Basic information
- CAS
206983-57-5- Standard SMILES
Cc1ccc(C(=O)Cn2c3c(sc2=N)CCCC3)cc1- InChIKey
OLTZHXYLLRJLST-UHFFFAOYSA-N- Molecular formula
- C16H18N2OS
- Average molar mass
- 286.4 g/mol
- Monoisotopic mass
- 286.11398438
Overview
2-(2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)-1-(4-methylphenyl)ethanone is a member of the class of benzothiazoles that is 4,5,6,7-tetrahydro-1,3-benzothiazol-2(3H)-imine substituted by a 2-(4-methylphenyl)-2-oxoethyl group at position 3. It is an imine, a member of toluenes, a member of benzothiazoles and an aromatic ketone. It is a conjugate base of a 3-[2-(4-methylphenyl)-2-oxoethyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2(3H)-iminium.
Names & identifiers
- Preferred name
- 2-(2-Imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)-1-(4-methylphenyl)ethanone
- IUPAC
- 2-(2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)-1-(4-methylphenyl)ethanone
- English name
- Ethanone, 1-(4-Methylphenyl)-2-(4,5,6,7-tetrahydro-2-iMino-3(2H)-benzothiazolyl)-
- Molecular formula
- C16H18N2OS
- Molecular weight
- 286.39
Names & synonyms
206983-57-52-(2-Imino-4,5,6,7-tetrahydrobenzo[d]thiazol-3(2H)-yl)-1-(p-tolyl)ethanonePifithrin-.alpha.2-(2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)-1-(4-methylphenyl)ethanoneCHEMBL198759CHEMBL5563532-(2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3(2H)-yl)-1-(4-methylphenyl)ethanoneEthanone, 1-(4-Methylphenyl)-2-(4,5,6,7-tetrahydro-2-iMino-3(2H)-benzothiazolyl)-1-(4-methylphenyl)-2-(4,5,6,7-tetrahydro-2-imino-3(2H)- benzothiazolyl)ethanone hydrobromideTocris-1267BSPBio_001026CBDivE_001116
Show more names
Pifithrin-M2-(2-Imino-4,5,6,7-tetrahydro-benzothiazol-3-yl)-1-p-tolyl-ethanone
KBioGR_000366KBioSS_000366SCHEMBL158627BCBcMAP01_000143CHEBI:93168KBio2_000366KBio2_002934KBio2_005502
Database identifiers
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 69.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 449
Experimental & physicochemical properties
LogP1.49
Physicochemical properties
- Boiling point
- 456.8 · 456.8±47.0 °C(Predicted)
- Density
- 1.28 · 1.28±0.1 g/cm3(Predicted)
- pka
- 3.19 · 3.19±0.20(Predicted)
Chemistry & industry
Suppliers3 total
杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]
Hangzhou Sage Chemical Co., Ltd.+86057186818502 13588463833 · [email protected]
斯派螺（武汉）药物研发有限公司[email protected]
Additional notes
DefinitionChEBI: 2-(2-imino-4,5,6,7-tetrahydro-1,3-benzothiazol-3-yl)-1-(4-methylphenyl)ethanone is an aromatic ketone.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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