2-[8-[2-(1,3-benzothiazol-2-yl)hydrazinyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-5-(4-phenylbutyl)-1,3-thiazole-4-carboxylic acid

C31H30N4O2S2 — CID 71304788

About 2-[8-[2-(1,3-benzothiazol-2-yl)hydrazinyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-5-(4-phenylbutyl)-1,3-thiazole-4-carboxylic acid

2-[8-[2-(1,3-benzothiazol-2-yl)hydrazinyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-5-(4-phenylbutyl)-1,3-thiazole-4-carboxylic acid (PubChem CID 71304788) has the molecular formula C31H30N4O2S2 and a molecular weight of 554.74 g/mol. Its IUPAC name is 2-[8-[2-(1,3-benzothiazol-2-yl)hydrazinyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-5-(4-phenylbutyl)-1,3-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[8-[2-(1,3-benzothiazol-2-yl)hydrazinyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-5-(4-phenylbutyl)-1,3-thiazole-4-carboxylic acid
• PubChem CID: 71304788
• Molecular Formula: C31H30N4O2S2
• Molecular Weight: 554.74 g/mol
• Exact Mass: 554.18
• IUPAC Name: 2-[8-[2-(1,3-benzothiazol-2-yl)hydrazinyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-5-(4-phenylbutyl)-1,3-thiazole-4-carboxylic acid
• SMILES: O=C(O)c1nc(-c2ccc3c(c2)C(NNc2nc4ccccc4s2)CCC3)sc1CCCCc1ccccc1
• InChI: InChI=1S/C31H30N4O2S2/c36-30(37)28-27(16-6-4-11-20-9-2-1-3-10-20)38-29(33-28)22-18-17-21-12-8-14-24(23(21)19-22)34-35-31-32-25-13-5-7-15-26(25)39-31/h1-3,5,7,9-10,13,15,17-19,24,34H,4,6,8,11-12,14,16H2,(H,32,35)(H,36,37)
• InChIKey: AYXKFPQKLRNEDS-UHFFFAOYSA-N
• XLogP: 7.68
• TPSA: 87.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.74
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[8-[2-(1,3-benzothiazol-2-yl)hydrazinyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-5-(4-phenylbutyl)-1,3-thiazole-4-carboxylic acid?

The IUPAC name of 2-[8-[2-(1,3-benzothiazol-2-yl)hydrazinyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-5-(4-phenylbutyl)-1,3-thiazole-4-carboxylic acid (CID 71304788) is 2-[8-[2-(1,3-benzothiazol-2-yl)hydrazinyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-5-(4-phenylbutyl)-1,3-thiazole-4-carboxylic acid.

What is the SMILES notation for 2-[8-[2-(1,3-benzothiazol-2-yl)hydrazinyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-5-(4-phenylbutyl)-1,3-thiazole-4-carboxylic acid?

The canonical SMILES for 2-[8-[2-(1,3-benzothiazol-2-yl)hydrazinyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-5-(4-phenylbutyl)-1,3-thiazole-4-carboxylic acid is O=C(O)c1nc(-c2ccc3c(c2)C(NNc2nc4ccccc4s2)CCC3)sc1CCCCc1ccccc1.

What is the InChIKey of 2-[8-[2-(1,3-benzothiazol-2-yl)hydrazinyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-5-(4-phenylbutyl)-1,3-thiazole-4-carboxylic acid?

The InChIKey is AYXKFPQKLRNEDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N4O2S2/c36-30(37)28-27(16-6-4-11-20-9-2-1-3-10-20)38-29(33-28)22-18-17-21-12-8-14-24(23(21)19-22)34-35-31-32-25-13-5-7-15-26(25)39-31/h1-3,5,7,9-10,13,15,17-19,24,34H,4,6,8,11-12,14,16H2,(H,32,35)(H,36,37).

What are the key properties of 2-[8-[2-(1,3-benzothiazol-2-yl)hydrazinyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-5-(4-phenylbutyl)-1,3-thiazole-4-carboxylic acid?

2-[8-[2-(1,3-benzothiazol-2-yl)hydrazinyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-5-(4-phenylbutyl)-1,3-thiazole-4-carboxylic acid has a molecular weight of 554.74 g/mol, XLogP of 7.68, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[8-[2-(1,3-benzothiazol-2-yl)hydrazinyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-5-(4-phenylbutyl)-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 71304788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).