Basic information
- CAS
5855-99-2- Standard SMILES
CC1=NN(c2ccc(-c3nc4ccc(C)c(S(=O)(=O)O)c4s3)cc2)C(=O)C1- InChIKey
IHXSKOQMJPMEFP-UHFFFAOYSA-N- Molecular formula
- C18H15N3O4S2
- Average molar mass
- 401.5 g/mol
- Monoisotopic mass
- 401.05039832
Names & identifiers
- Preferred name
- 2-(4-(4,5-Dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl)phenyl)-6-methylbenzothiazole-7-sulphonic acid
- IUPAC
- 6-methyl-2-[4-(3-methyl-5-oxo-4H-pyrazol-1-yl)phenyl]-1,3-benzothiazole-7-sulfonic acid
- English name
- 2-[4-(4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl)phenyl]-6-methylbenzothiazole-7-sulphonic acid
- Molecular formula
- C18H15N3O4S2
- Molecular weight
- 401.4594
Names & synonyms
5855-99-22-(4-(4,5-Dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl)phenyl)-6-methylbenzothiazole-7-sulphonic acid6-Methyl-2-(4-(3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)phenyl)benzo[d]thiazole-7-sulfonic acidEINECS 227-472-2DTXSID30207267IHXSKOQMJPMEFP-UHFFFAOYSA-N6P862CY7G82-[4-(4,5-Dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl)phenyl]-6-methyl-7-benzothiazolesulfonic acid6-methyl-2-[4-(3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)phenyl]-1,3-benzothiazole-7-sulfonic acid7-Benzothiazolesulfonic acid, 2-[4-(4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl)phenyl]-6-methyl-DB-302812NS00033957
Show more names
2-[4-(4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl)phenyl]-6-methylbenzothiazole-7-sulphonic acid
2-(4-(4,5-Dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl)phenyl)-6-methylbenzothiazole-7-sulfonic acid2-[4-(4,5-Dihydro-3-methyl-5-oxo-1h-pyrazol-1-yl)phenyl ]-6-methylbenzothiazole-7-sulphonic acid
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 137 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 3
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 727
Chemistry & industry
Suppliers1 total
陕西缔都新材料有限公司029-63373950 17392216152 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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