6-[2-[2-(5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-2-hexylhydrazinyl]ethyl]-3H-1,3-benzothiazol-2-one;dihydrobromide

C25H35Br2N3O3S — CID 67716739

About 6-[2-[2-(5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-2-hexylhydrazinyl]ethyl]-3H-1,3-benzothiazol-2-one;dihydrobromide

6-[2-[2-(5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-2-hexylhydrazinyl]ethyl]-3H-1,3-benzothiazol-2-one;dihydrobromide (PubChem CID 67716739) has the molecular formula C25H35Br2N3O3S and a molecular weight of 617.45 g/mol. Its IUPAC name is 6-[2-[2-(5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-2-hexylhydrazinyl]ethyl]-3H-1,3-benzothiazol-2-one;dihydrobromide.

Molecular Properties

• Compound Name: 6-[2-[2-(5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-2-hexylhydrazinyl]ethyl]-3H-1,3-benzothiazol-2-one;dihydrobromide
• PubChem CID: 67716739
• Molecular Formula: C25H35Br2N3O3S
• Molecular Weight: 617.45 g/mol
• Exact Mass: 615.08
• IUPAC Name: 6-[2-[2-(5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-2-hexylhydrazinyl]ethyl]-3H-1,3-benzothiazol-2-one;dihydrobromide
• SMILES: Br.Br.CCCCCCN(NCCc1ccc2[nH]c(=O)sc2c1)C1CCc2c(ccc(O)c2O)C1
• InChI: InChI=1S/C25H33N3O3S.2BrH/c1-2-3-4-5-14-28(19-8-9-20-18(16-19)7-11-22(29)24(20)30)26-13-12-17-6-10-21-23(15-17)32-25(31)27-21;;/h6-7,10-11,15,19,26,29-30H,2-5,8-9,12-14,16H2,1H3,(H,27,31);2*1H
• InChIKey: BQHBUJGKKBSLST-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 88.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.45
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[2-[2-(5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-2-hexylhydrazinyl]ethyl]-3H-1,3-benzothiazol-2-one;dihydrobromide?

The IUPAC name of 6-[2-[2-(5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-2-hexylhydrazinyl]ethyl]-3H-1,3-benzothiazol-2-one;dihydrobromide (CID 67716739) is 6-[2-[2-(5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-2-hexylhydrazinyl]ethyl]-3H-1,3-benzothiazol-2-one;dihydrobromide.

What is the SMILES notation for 6-[2-[2-(5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-2-hexylhydrazinyl]ethyl]-3H-1,3-benzothiazol-2-one;dihydrobromide?

The canonical SMILES for 6-[2-[2-(5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-2-hexylhydrazinyl]ethyl]-3H-1,3-benzothiazol-2-one;dihydrobromide is Br.Br.CCCCCCN(NCCc1ccc2[nH]c(=O)sc2c1)C1CCc2c(ccc(O)c2O)C1.

What is the InChIKey of 6-[2-[2-(5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-2-hexylhydrazinyl]ethyl]-3H-1,3-benzothiazol-2-one;dihydrobromide?

The InChIKey is BQHBUJGKKBSLST-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O3S.2BrH/c1-2-3-4-5-14-28(19-8-9-20-18(16-19)7-11-22(29)24(20)30)26-13-12-17-6-10-21-23(15-17)32-25(31)27-21;;/h6-7,10-11,15,19,26,29-30H,2-5,8-9,12-14,16H2,1H3,(H,27,31);2*1H.

What are the key properties of 6-[2-[2-(5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-2-hexylhydrazinyl]ethyl]-3H-1,3-benzothiazol-2-one;dihydrobromide?

6-[2-[2-(5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-2-hexylhydrazinyl]ethyl]-3H-1,3-benzothiazol-2-one;dihydrobromide has a molecular weight of 617.45 g/mol, XLogP of 5.64, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[2-(5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-2-hexylhydrazinyl]ethyl]-3H-1,3-benzothiazol-2-one;dihydrobromide is sourced from PubChem (CID 67716739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).