6-[(8Z)-8-(1,3-benzothiazol-2-ylhydrazinylidene)-5-methyl-6,7-dihydro-5H-naphthalen-2-yl]pyridine-2-carboxylic acid

C24H20N4O2S — CID 73347485

IUPAC6-[(8Z)-8-(1,3-benzothiazol-2-ylhydrazinylidene)-5-methyl-6,7-dihydro-5H-naphthalen-2-yl]pyridine-2-carboxylic acid
SMILESCC1CC/C(=N/Nc2nc3ccccc3s2)c2cc(-c3cccc(C(=O)O)n3)ccc21
InChIInChI=1S/C24H20N4O2S/c1-14-9-12-19(27-28-24-26-20-5-2-3-8-22(20)31-24)17-13-15(10-11-16(14)17)18-6-4-7-21(25-18)23(29)30/h2-8,10-11,13-14H,9,12H2,1H3,(H,26,28)(H,29,30)/b27-19-
InChIKeyOPXBQSZSYWOVOU-DIBXZPPDSA-N
MW428.52 g/mol
LogP5.77
Rot. Bonds4

About 6-[(8Z)-8-(1,3-benzothiazol-2-ylhydrazinylidene)-5-methyl-6,7-dihydro-5H-naphthalen-2-yl]pyridine-2-carboxylic acid

6-[(8Z)-8-(1,3-benzothiazol-2-ylhydrazinylidene)-5-methyl-6,7-dihydro-5H-naphthalen-2-yl]pyridine-2-carboxylic acid (PubChem CID 73347485) has the molecular formula C24H20N4O2S and a molecular weight of 428.52 g/mol. Its IUPAC name is 6-[(8Z)-8-(1,3-benzothiazol-2-ylhydrazinylidene)-5-methyl-6,7-dihydro-5H-naphthalen-2-yl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[(8Z)-8-(1,3-benzothiazol-2-ylhydrazinylidene)-5-methyl-6,7-dihydro-5H-naphthalen-2-yl]pyridine-2-carboxylic acid
PubChem CID73347485
Molecular FormulaC24H20N4O2S
Molecular Weight428.52 g/mol
Exact Mass428.13
IUPAC Name6-[(8Z)-8-(1,3-benzothiazol-2-ylhydrazinylidene)-5-methyl-6,7-dihydro-5H-naphthalen-2-yl]pyridine-2-carboxylic acid
SMILESCC1CC/C(=N/Nc2nc3ccccc3s2)c2cc(-c3cccc(C(=O)O)n3)ccc21
InChIInChI=1S/C24H20N4O2S/c1-14-9-12-19(27-28-24-26-20-5-2-3-8-22(20)31-24)17-13-15(10-11-16(14)17)18-6-4-7-21(25-18)23(29)30/h2-8,10-11,13-14H,9,12H2,1H3,(H,26,28)(H,29,30)/b27-19-
InChIKeyOPXBQSZSYWOVOU-DIBXZPPDSA-N
XLogP5.77
TPSA87.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.52
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(8Z)-8-(1,3-benzothiazol-2-ylhydrazinylidene)-5-methyl-6,7-dihydro-5H-naphthalen-2-yl]pyridine-2-carboxylic acid?
The IUPAC name of 6-[(8Z)-8-(1,3-benzothiazol-2-ylhydrazinylidene)-5-methyl-6,7-dihydro-5H-naphthalen-2-yl]pyridine-2-carboxylic acid (CID 73347485) is 6-[(8Z)-8-(1,3-benzothiazol-2-ylhydrazinylidene)-5-methyl-6,7-dihydro-5H-naphthalen-2-yl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[(8Z)-8-(1,3-benzothiazol-2-ylhydrazinylidene)-5-methyl-6,7-dihydro-5H-naphthalen-2-yl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[(8Z)-8-(1,3-benzothiazol-2-ylhydrazinylidene)-5-methyl-6,7-dihydro-5H-naphthalen-2-yl]pyridine-2-carboxylic acid is CC1CC/C(=N/Nc2nc3ccccc3s2)c2cc(-c3cccc(C(=O)O)n3)ccc21.
What is the InChIKey of 6-[(8Z)-8-(1,3-benzothiazol-2-ylhydrazinylidene)-5-methyl-6,7-dihydro-5H-naphthalen-2-yl]pyridine-2-carboxylic acid?
The InChIKey is OPXBQSZSYWOVOU-DIBXZPPDSA-N. The full InChI is InChI=1S/C24H20N4O2S/c1-14-9-12-19(27-28-24-26-20-5-2-3-8-22(20)31-24)17-13-15(10-11-16(14)17)18-6-4-7-21(25-18)23(29)30/h2-8,10-11,13-14H,9,12H2,1H3,(H,26,28)(H,29,30)/b27-19-.
What are the key properties of 6-[(8Z)-8-(1,3-benzothiazol-2-ylhydrazinylidene)-5-methyl-6,7-dihydro-5H-naphthalen-2-yl]pyridine-2-carboxylic acid?
6-[(8Z)-8-(1,3-benzothiazol-2-ylhydrazinylidene)-5-methyl-6,7-dihydro-5H-naphthalen-2-yl]pyridine-2-carboxylic acid has a molecular weight of 428.52 g/mol, XLogP of 5.77, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(8Z)-8-(1,3-benzothiazol-2-ylhydrazinylidene)-5-methyl-6,7-dihydro-5H-naphthalen-2-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 73347485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).