1,3-benzothiazol-2-ylhydrazine;2-[(8E)-8-(1,3-benzothiazol-2-ylhydrazinylidene)-6,7-dihydro-5H-naphthalen-2-yl]-1,3-oxazole-4-carboxylic acid;methane;2-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)-1,3-oxazole-4-carboxylic acid

C43H38N8O7S2 — CID 172984273

About 1,3-benzothiazol-2-ylhydrazine;2-[(8E)-8-(1,3-benzothiazol-2-ylhydrazinylidene)-6,7-dihydro-5H-naphthalen-2-yl]-1,3-oxazole-4-carboxylic acid;methane;2-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)-1,3-oxazole-4-carboxylic acid

1,3-benzothiazol-2-ylhydrazine;2-[(8E)-8-(1,3-benzothiazol-2-ylhydrazinylidene)-6,7-dihydro-5H-naphthalen-2-yl]-1,3-oxazole-4-carboxylic acid;methane;2-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)-1,3-oxazole-4-carboxylic acid (PubChem CID 172984273) has the molecular formula C43H38N8O7S2 and a molecular weight of 842.96 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylhydrazine;2-[(8E)-8-(1,3-benzothiazol-2-ylhydrazinylidene)-6,7-dihydro-5H-naphthalen-2-yl]-1,3-oxazole-4-carboxylic acid;methane;2-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)-1,3-oxazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 1,3-benzothiazol-2-ylhydrazine;2-[(8E)-8-(1,3-benzothiazol-2-ylhydrazinylidene)-6,7-dihydro-5H-naphthalen-2-yl]-1,3-oxazole-4-carboxylic acid;methane;2-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)-1,3-oxazole-4-carboxylic acid
• PubChem CID: 172984273
• Molecular Formula: C43H38N8O7S2
• Molecular Weight: 842.96 g/mol
• Exact Mass: 842.23
• IUPAC Name: 1,3-benzothiazol-2-ylhydrazine;2-[(8E)-8-(1,3-benzothiazol-2-ylhydrazinylidene)-6,7-dihydro-5H-naphthalen-2-yl]-1,3-oxazole-4-carboxylic acid;methane;2-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)-1,3-oxazole-4-carboxylic acid
• SMILES: C.NNc1nc2ccccc2s1.O=C(O)c1coc(-c2ccc3c(c2)/C(=N/Nc2nc4ccccc4s2)CCC3)n1.O=C(O)c1coc(-c2ccc3c(c2)C(=O)CCC3)n1
• InChI: InChI=1S/C21H16N4O3S.C14H11NO4.C7H7N3S.CH4/c26-20(27)17-11-28-19(22-17)13-9-8-12-4-3-6-15(14(12)10-13)24-25-21-23-16-5-1-2-7-18(16)29-21;16-12-3-1-2-8-4-5-9(6-10(8)12)13-15-11(7-19-13)14(17)18;8-10-7-9-5-3-1-2-4-6(5)11-7;/h1-2,5,7-11H,3-4,6H2,(H,23,25)(H,26,27);4-7H,1-3H2,(H,17,18);1-4H,8H2,(H,9,10);1H4/b24-15+
• InChIKey: LXFRRYPSESENGJ-VWIUBBDFSA-N
• XLogP: 9.58
• TPSA: 231.95 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 7
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	842.96
LogP ≤ 5	9.58
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-ylhydrazine;2-[(8E)-8-(1,3-benzothiazol-2-ylhydrazinylidene)-6,7-dihydro-5H-naphthalen-2-yl]-1,3-oxazole-4-carboxylic acid;methane;2-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)-1,3-oxazole-4-carboxylic acid?

The IUPAC name of 1,3-benzothiazol-2-ylhydrazine;2-[(8E)-8-(1,3-benzothiazol-2-ylhydrazinylidene)-6,7-dihydro-5H-naphthalen-2-yl]-1,3-oxazole-4-carboxylic acid;methane;2-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)-1,3-oxazole-4-carboxylic acid (CID 172984273) is 1,3-benzothiazol-2-ylhydrazine;2-[(8E)-8-(1,3-benzothiazol-2-ylhydrazinylidene)-6,7-dihydro-5H-naphthalen-2-yl]-1,3-oxazole-4-carboxylic acid;methane;2-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)-1,3-oxazole-4-carboxylic acid.

What is the SMILES notation for 1,3-benzothiazol-2-ylhydrazine;2-[(8E)-8-(1,3-benzothiazol-2-ylhydrazinylidene)-6,7-dihydro-5H-naphthalen-2-yl]-1,3-oxazole-4-carboxylic acid;methane;2-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)-1,3-oxazole-4-carboxylic acid?

The canonical SMILES for 1,3-benzothiazol-2-ylhydrazine;2-[(8E)-8-(1,3-benzothiazol-2-ylhydrazinylidene)-6,7-dihydro-5H-naphthalen-2-yl]-1,3-oxazole-4-carboxylic acid;methane;2-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)-1,3-oxazole-4-carboxylic acid is C.NNc1nc2ccccc2s1.O=C(O)c1coc(-c2ccc3c(c2)/C(=N/Nc2nc4ccccc4s2)CCC3)n1.O=C(O)c1coc(-c2ccc3c(c2)C(=O)CCC3)n1.

What is the InChIKey of 1,3-benzothiazol-2-ylhydrazine;2-[(8E)-8-(1,3-benzothiazol-2-ylhydrazinylidene)-6,7-dihydro-5H-naphthalen-2-yl]-1,3-oxazole-4-carboxylic acid;methane;2-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)-1,3-oxazole-4-carboxylic acid?

The InChIKey is LXFRRYPSESENGJ-VWIUBBDFSA-N. The full InChI is InChI=1S/C21H16N4O3S.C14H11NO4.C7H7N3S.CH4/c26-20(27)17-11-28-19(22-17)13-9-8-12-4-3-6-15(14(12)10-13)24-25-21-23-16-5-1-2-7-18(16)29-21;16-12-3-1-2-8-4-5-9(6-10(8)12)13-15-11(7-19-13)14(17)18;8-10-7-9-5-3-1-2-4-6(5)11-7;/h1-2,5,7-11H,3-4,6H2,(H,23,25)(H,26,27);4-7H,1-3H2,(H,17,18);1-4H,8H2,(H,9,10);1H4/b24-15+;;;.

What are the key properties of 1,3-benzothiazol-2-ylhydrazine;2-[(8E)-8-(1,3-benzothiazol-2-ylhydrazinylidene)-6,7-dihydro-5H-naphthalen-2-yl]-1,3-oxazole-4-carboxylic acid;methane;2-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)-1,3-oxazole-4-carboxylic acid?

1,3-benzothiazol-2-ylhydrazine;2-[(8E)-8-(1,3-benzothiazol-2-ylhydrazinylidene)-6,7-dihydro-5H-naphthalen-2-yl]-1,3-oxazole-4-carboxylic acid;methane;2-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)-1,3-oxazole-4-carboxylic acid has a molecular weight of 842.96 g/mol, XLogP of 9.58, 7 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-benzothiazol-2-ylhydrazine;2-[(8E)-8-(1,3-benzothiazol-2-ylhydrazinylidene)-6,7-dihydro-5H-naphthalen-2-yl]-1,3-oxazole-4-carboxylic acid;methane;2-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)-1,3-oxazole-4-carboxylic acid is sourced from PubChem (CID 172984273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).