Basic information
- CAS
101439-76-3- Standard SMILES
O=C(O)c1ccc(N2C(=O)C(=Cc3ccccc3)SC2=S)cc1- InChIKey
HJGHAHOKZBWVGK-UHFFFAOYSA-N- Molecular formula
- C17H11NO3S2
- Average molar mass
- 341.4 g/mol
- Monoisotopic mass
- 341.01803556
Names & identifiers
- Preferred name
- 4-(5-Phenylmethylene-4-oxo-2-thionothiazolidin-3-yl)benzoic acid
- IUPAC
- 4-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)benzoic acid
- English name
- 4-[(5Z)-5-BENZYLIDENE-4-OXO-2-THIOXO-1,3-THIAZOLIDIN-3-YL]BENZOIC ACID
- Molecular formula
- C17H11NO3S2
- Molecular weight
- 341.41
Names & synonyms
101439-76-3BML-2604-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)benzoic acid4-(5-Phenylmethylene-4-oxo-2-thionothiazolidin-3-yl)benzoic acid4-(5-benzylidene-4-oxo-2-thioxothiazolidin-3-yl)benzoic acid4-(5-benzylidene-4-oxo-2-thioxo-thiazolidin-3-yl)benzoic acidorb2664371SCHEMBL6789390DTXSID90333495HJGHAHOKZBWVGK-UHFFFAOYSA-NH54947IFLAB-BB F0207-0150
Show more names
Benzoic acid, 4-[4-oxo-5-(phenylmethylene)-2-thioxo-3-thiazolidinyl]-4-[(5Z)-5-BENZYLIDENE-4-OXO-2-THIOXO-1,3-THIAZOLIDIN-3-YL]BENZOIC ACID4-{4-Oxo-5-[1-phenyl-meth-(Z)-ylidene]-2-thioxo-thiazolidin-3-yl}-benzoic acid
Database identifiers
- CAS
101439-76-3
Properties
Computed structural properties
- XLogP
- 4.1
- Topological polar surface area
- 115 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 532
Physicochemical properties
- Boiling point
- 556.4 · 556.400±60.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.531 · 1.531±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- solubility
- 10 mg/ml · DMSO: Soluble: =10 mg/ml
- form
- Yellow solid.
- pka
- 4.201 · 4.201±0.10(predicted)
Chemistry & industry
Applications
UsesBML-260 is a potent inhibitor of dual-specific phosphatases JSP-1 and DUSP22. BML-260 can activate UCP1 and thermogenesis in adipocytes in a JSP-1-independent manner. The effect of BML-260 on adipocytes is partially achieved through the activation of CREB, STAT3, and PPAR signaling pathways. BML-260 can be used in the research of inflammatory and proliferative disorders associated with JNK signaling dysfunction as well as obesity[1][2].
Upstream & downstream products
Upstream raw materials
Suppliers11 total
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
韶关市启程生物科技有限公司18122215013 · [email protected]
广州爱纯医药科技有限公司020-39119399 18927568969 · [email protected]
上海皓之翔生物科技有限公司（原上海拓青化工有限公司）526763801 13301653310 · [email protected]
上海阿拉丁生化科技股份有限公司6206333 13167063860 · [email protected]
上海一飞生物科技有限公司021-65675885 18964387627 · [email protected]
上海源叶生物科技有限公司18916372613 · [email protected]
Related reactions
0 records
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Compound notes
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