5,5-dimethyl-3-phenyl-6-(phenylhydrazinylidene)-2-sulfanylidene-4H-1,3-benzothiazol-7-one

C21H19N3OS2 — CID 134821447

IUPAC5,5-dimethyl-3-phenyl-6-(phenylhydrazinylidene)-2-sulfanylidene-4H-1,3-benzothiazol-7-one
SMILESCC1(C)Cc2c(sc(=S)n2-c2ccccc2)C(=O)C1=NNc1ccccc1
InChIInChI=1S/C21H19N3OS2/c1-21(2)13-16-18(27-20(26)24(16)15-11-7-4-8-12-15)17(25)19(21)23-22-14-9-5-3-6-10-14/h3-12,22H,13H2,1-2H3
InChIKeyLZDJTTNREZCREB-UHFFFAOYSA-N
MW393.54 g/mol
LogP5.50
Rot. Bonds3

About 5,5-dimethyl-3-phenyl-6-(phenylhydrazinylidene)-2-sulfanylidene-4H-1,3-benzothiazol-7-one

5,5-dimethyl-3-phenyl-6-(phenylhydrazinylidene)-2-sulfanylidene-4H-1,3-benzothiazol-7-one (PubChem CID 134821447) has the molecular formula C21H19N3OS2 and a molecular weight of 393.54 g/mol. Its IUPAC name is 5,5-dimethyl-3-phenyl-6-(phenylhydrazinylidene)-2-sulfanylidene-4H-1,3-benzothiazol-7-one.

Molecular Properties

Compound Name5,5-dimethyl-3-phenyl-6-(phenylhydrazinylidene)-2-sulfanylidene-4H-1,3-benzothiazol-7-one
PubChem CID134821447
Molecular FormulaC21H19N3OS2
Molecular Weight393.54 g/mol
Exact Mass393.10
IUPAC Name5,5-dimethyl-3-phenyl-6-(phenylhydrazinylidene)-2-sulfanylidene-4H-1,3-benzothiazol-7-one
SMILESCC1(C)Cc2c(sc(=S)n2-c2ccccc2)C(=O)C1=NNc1ccccc1
InChIInChI=1S/C21H19N3OS2/c1-21(2)13-16-18(27-20(26)24(16)15-11-7-4-8-12-15)17(25)19(21)23-22-14-9-5-3-6-10-14/h3-12,22H,13H2,1-2H3
InChIKeyLZDJTTNREZCREB-UHFFFAOYSA-N
XLogP5.50
TPSA46.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.54
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-3-phenyl-6-(phenylhydrazinylidene)-2-sulfanylidene-4H-1,3-benzothiazol-7-one?
The IUPAC name of 5,5-dimethyl-3-phenyl-6-(phenylhydrazinylidene)-2-sulfanylidene-4H-1,3-benzothiazol-7-one (CID 134821447) is 5,5-dimethyl-3-phenyl-6-(phenylhydrazinylidene)-2-sulfanylidene-4H-1,3-benzothiazol-7-one.
What is the SMILES notation for 5,5-dimethyl-3-phenyl-6-(phenylhydrazinylidene)-2-sulfanylidene-4H-1,3-benzothiazol-7-one?
The canonical SMILES for 5,5-dimethyl-3-phenyl-6-(phenylhydrazinylidene)-2-sulfanylidene-4H-1,3-benzothiazol-7-one is CC1(C)Cc2c(sc(=S)n2-c2ccccc2)C(=O)C1=NNc1ccccc1.
What is the InChIKey of 5,5-dimethyl-3-phenyl-6-(phenylhydrazinylidene)-2-sulfanylidene-4H-1,3-benzothiazol-7-one?
The InChIKey is LZDJTTNREZCREB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3OS2/c1-21(2)13-16-18(27-20(26)24(16)15-11-7-4-8-12-15)17(25)19(21)23-22-14-9-5-3-6-10-14/h3-12,22H,13H2,1-2H3.
What are the key properties of 5,5-dimethyl-3-phenyl-6-(phenylhydrazinylidene)-2-sulfanylidene-4H-1,3-benzothiazol-7-one?
5,5-dimethyl-3-phenyl-6-(phenylhydrazinylidene)-2-sulfanylidene-4H-1,3-benzothiazol-7-one has a molecular weight of 393.54 g/mol, XLogP of 5.50, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-3-phenyl-6-(phenylhydrazinylidene)-2-sulfanylidene-4H-1,3-benzothiazol-7-one is sourced from PubChem (CID 134821447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).