Basic information
- CAS
5218-08-6- Standard SMILES
O=C1c2ccccc2C2(c3ccccc3)SCCN12- InChIKey
CTGFADZNCCTVMP-UHFFFAOYSA-N- Molecular formula
- C16H13NOS
- Average molar mass
- 267.3 g/mol
- Monoisotopic mass
- 267.07178521
Overview
inhibits HIV-1 reverse transcriptase; structure in first source
Names & identifiers
- Preferred name
- BM 21.1298
- IUPAC
- 9b-phenyl-2,3-dihydro-[1,3]thiazolo[2,3-a]isoindol-5-one
- English name
- BM 21.1298
- Molecular formula
- C16H13NOS
- Molecular weight
- 267.35
Names & synonyms
5218-08-6BM 21.1298BM-21.1298RefChem:917396Thiazolo(2,3-a)isoindol-5(9bH)-one, 2,3-dihydro-9b-phenyl-CHEMBL4306239b-phenyl-2,3-dihydro-[1,3]thiazolo[2,3-a]isoindol-5-oneThiazoloisoindolinone deriv.BDBM1354orb1986959SCHEMBL9123045DTXSID10966542
Show more names
Thiazolo[2,3-a]isoindol-5(9bH)-one, 2,3-dihydro-9b-phenyl-
Thiazoloisoindol-5-one deriv. 1AKOS040748000HY-129667T268399b-phenyl-2,3-dihydrothiazolo[2,3-a]isoindol-5-one9-Phenyl-2,3-Dihydrothiazola[2,3-a]isoindol-5(9bH)-one9b-phenyl-2H,3H,5H,9bH-isoindolo[1,2-b][1,3]thiazol-5-one(+-)R,S-9b-Phenyl-2,3-dihydrothiazolo[2,3-a]isoindol-5(9bH)-one
Database identifiers
- CAS
5218-08-6- PubChem CID
- 65152
- DTXSID
DTXSID10966542- ChEMBL
CHEMBL430623- Nikkaji
- J558.985A
Properties
Computed structural properties
- XLogP
- 3
- Topological polar surface area
- 45.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 379
Physicochemical properties
- Melting point
- 104 · 104-106 °C
- Boiling point
- 465.5 · 465.5±45.0 °C(Predicted)
- Density
- 1.36 · 1.36±0.1 g/cm3(Predicted)
- pka
- -2.5 · -2.50±0.40(Predicted)
Chemistry & industry
Applications
DescriptionBM 21.1298 inhibits HIV-1 reverse transcriptase.
UsesBM 21.1298 is a selective and high specific nonnucleoside immunodeficiency virus type 1 reverse transcriptase (HIV-1 RT) inhibitor with antiviral activity[1].
Suppliers2 total
上海陶术生物科技股份有限公司+1-781-999-5354; +1-00000000000 · [email protected]
TargetMol中国（陶术生物）15002134094 · [email protected]
Related reactions
1 records
Compound notes
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