4-[7-methoxy-2,2,4-trimethyl-6-[(5-nitro-1,3-thiazol-2-yl)diazenyl]-3,4-dihydro-1H-quinolin-3-yl]butanoic acid

C20H25N5O5S — CID 122590154

About 4-[7-methoxy-2,2,4-trimethyl-6-[(5-nitro-1,3-thiazol-2-yl)diazenyl]-3,4-dihydro-1H-quinolin-3-yl]butanoic acid

4-[7-methoxy-2,2,4-trimethyl-6-[(5-nitro-1,3-thiazol-2-yl)diazenyl]-3,4-dihydro-1H-quinolin-3-yl]butanoic acid (PubChem CID 122590154) has the molecular formula C20H25N5O5S and a molecular weight of 447.52 g/mol. Its IUPAC name is 4-[7-methoxy-2,2,4-trimethyl-6-[(5-nitro-1,3-thiazol-2-yl)diazenyl]-3,4-dihydro-1H-quinolin-3-yl]butanoic acid.

Molecular Properties

• Compound Name: 4-[7-methoxy-2,2,4-trimethyl-6-[(5-nitro-1,3-thiazol-2-yl)diazenyl]-3,4-dihydro-1H-quinolin-3-yl]butanoic acid
• PubChem CID: 122590154
• Molecular Formula: C20H25N5O5S
• Molecular Weight: 447.52 g/mol
• Exact Mass: 447.16
• IUPAC Name: 4-[7-methoxy-2,2,4-trimethyl-6-[(5-nitro-1,3-thiazol-2-yl)diazenyl]-3,4-dihydro-1H-quinolin-3-yl]butanoic acid
• SMILES: COc1cc2c(cc1/N=N/c1ncc([N+](=O)[O-])s1)C(C)C(CCCC(=O)O)C(C)(C)N2
• InChI: InChI=1S/C20H25N5O5S/c1-11-12-8-15(23-24-19-21-10-17(31-19)25(28)29)16(30-4)9-14(12)22-20(2,3)13(11)6-5-7-18(26)27/h8-11,13,22H,5-7H2,1-4H3,(H,26,27)/b24-23+
• InChIKey: HADHAIWUXKWGGK-WCWDXBQESA-N
• XLogP: 5.65
• TPSA: 139.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.52
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[7-methoxy-2,2,4-trimethyl-6-[(5-nitro-1,3-thiazol-2-yl)diazenyl]-3,4-dihydro-1H-quinolin-3-yl]butanoic acid?

The IUPAC name of 4-[7-methoxy-2,2,4-trimethyl-6-[(5-nitro-1,3-thiazol-2-yl)diazenyl]-3,4-dihydro-1H-quinolin-3-yl]butanoic acid (CID 122590154) is 4-[7-methoxy-2,2,4-trimethyl-6-[(5-nitro-1,3-thiazol-2-yl)diazenyl]-3,4-dihydro-1H-quinolin-3-yl]butanoic acid.

What is the SMILES notation for 4-[7-methoxy-2,2,4-trimethyl-6-[(5-nitro-1,3-thiazol-2-yl)diazenyl]-3,4-dihydro-1H-quinolin-3-yl]butanoic acid?

The canonical SMILES for 4-[7-methoxy-2,2,4-trimethyl-6-[(5-nitro-1,3-thiazol-2-yl)diazenyl]-3,4-dihydro-1H-quinolin-3-yl]butanoic acid is COc1cc2c(cc1/N=N/c1ncc([N+](=O)[O-])s1)C(C)C(CCCC(=O)O)C(C)(C)N2.

What is the InChIKey of 4-[7-methoxy-2,2,4-trimethyl-6-[(5-nitro-1,3-thiazol-2-yl)diazenyl]-3,4-dihydro-1H-quinolin-3-yl]butanoic acid?

The InChIKey is HADHAIWUXKWGGK-WCWDXBQESA-N. The full InChI is InChI=1S/C20H25N5O5S/c1-11-12-8-15(23-24-19-21-10-17(31-19)25(28)29)16(30-4)9-14(12)22-20(2,3)13(11)6-5-7-18(26)27/h8-11,13,22H,5-7H2,1-4H3,(H,26,27)/b24-23+.

What are the key properties of 4-[7-methoxy-2,2,4-trimethyl-6-[(5-nitro-1,3-thiazol-2-yl)diazenyl]-3,4-dihydro-1H-quinolin-3-yl]butanoic acid?

4-[7-methoxy-2,2,4-trimethyl-6-[(5-nitro-1,3-thiazol-2-yl)diazenyl]-3,4-dihydro-1H-quinolin-3-yl]butanoic acid has a molecular weight of 447.52 g/mol, XLogP of 5.65, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-methoxy-2,2,4-trimethyl-6-[(5-nitro-1,3-thiazol-2-yl)diazenyl]-3,4-dihydro-1H-quinolin-3-yl]butanoic acid is sourced from PubChem (CID 122590154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).