5-(7-azido-3-sulfanylideneheptyl)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

C27H23N3O5S — CID 145051648

About 5-(7-azido-3-sulfanylideneheptyl)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

5-(7-azido-3-sulfanylideneheptyl)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (PubChem CID 145051648) has the molecular formula C27H23N3O5S and a molecular weight of 501.56 g/mol. Its IUPAC name is 5-(7-azido-3-sulfanylideneheptyl)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.

Molecular Properties

• Compound Name: 5-(7-azido-3-sulfanylideneheptyl)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
• PubChem CID: 145051648
• Molecular Formula: C27H23N3O5S
• Molecular Weight: 501.56 g/mol
• Exact Mass: 501.14
• IUPAC Name: 5-(7-azido-3-sulfanylideneheptyl)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
• SMILES: [N-]=[N+]=NCCCCC(=S)CCc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1
• InChI: InChI=1S/C27H23N3O5S/c28-30-29-12-2-1-3-19(36)8-4-16-5-9-20(23(13-16)27(33)34)26-21-10-6-17(31)14-24(21)35-25-15-18(32)7-11-22(25)26/h5-7,9-11,13-15,31H,1-4,8,12H2,(H,33,34)
• InChIKey: QSCGECDEECFEHJ-UHFFFAOYSA-N
• XLogP: 6.75
• TPSA: 136.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.56
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(7-azido-3-sulfanylideneheptyl)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

The IUPAC name of 5-(7-azido-3-sulfanylideneheptyl)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (CID 145051648) is 5-(7-azido-3-sulfanylideneheptyl)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.

What is the SMILES notation for 5-(7-azido-3-sulfanylideneheptyl)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

The canonical SMILES for 5-(7-azido-3-sulfanylideneheptyl)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is [N-]=[N+]=NCCCCC(=S)CCc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1.

What is the InChIKey of 5-(7-azido-3-sulfanylideneheptyl)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

The InChIKey is QSCGECDEECFEHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O5S/c28-30-29-12-2-1-3-19(36)8-4-16-5-9-20(23(13-16)27(33)34)26-21-10-6-17(31)14-24(21)35-25-15-18(32)7-11-22(25)26/h5-7,9-11,13-15,31H,1-4,8,12H2,(H,33,34).

What are the key properties of 5-(7-azido-3-sulfanylideneheptyl)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

5-(7-azido-3-sulfanylideneheptyl)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid has a molecular weight of 501.56 g/mol, XLogP of 6.75, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(7-azido-3-sulfanylideneheptyl)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is sourced from PubChem (CID 145051648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).