2-(4-chloro-7-methoxyquinolin-2-yl)-4-propan-2-yl-1,3-thiazole;3-methoxyaniline;4-propan-2-yl-1,3-thiazole-2-carboxylic acid

C30H33ClN4O4S2 — CID 161351450

About 2-(4-chloro-7-methoxyquinolin-2-yl)-4-propan-2-yl-1,3-thiazole;3-methoxyaniline;4-propan-2-yl-1,3-thiazole-2-carboxylic acid

2-(4-chloro-7-methoxyquinolin-2-yl)-4-propan-2-yl-1,3-thiazole;3-methoxyaniline;4-propan-2-yl-1,3-thiazole-2-carboxylic acid (PubChem CID 161351450) has the molecular formula C30H33ClN4O4S2 and a molecular weight of 613.21 g/mol. Its IUPAC name is 2-(4-chloro-7-methoxyquinolin-2-yl)-4-propan-2-yl-1,3-thiazole;3-methoxyaniline;4-propan-2-yl-1,3-thiazole-2-carboxylic acid.

Molecular Properties

• Compound Name: 2-(4-chloro-7-methoxyquinolin-2-yl)-4-propan-2-yl-1,3-thiazole;3-methoxyaniline;4-propan-2-yl-1,3-thiazole-2-carboxylic acid
• PubChem CID: 161351450
• Molecular Formula: C30H33ClN4O4S2
• Molecular Weight: 613.21 g/mol
• Exact Mass: 612.16
• IUPAC Name: 2-(4-chloro-7-methoxyquinolin-2-yl)-4-propan-2-yl-1,3-thiazole;3-methoxyaniline;4-propan-2-yl-1,3-thiazole-2-carboxylic acid
• SMILES: CC(C)c1csc(C(=O)O)n1.COc1ccc2c(Cl)cc(-c3nc(C(C)C)cs3)nc2c1.COc1cccc(N)c1
• InChI: InChI=1S/C16H15ClN2OS.C7H9NO2S.C7H9NO/c1-9(2)15-8-21-16(19-15)14-7-12(17)11-5-4-10(20-3)6-13(11)18-14;1-4(2)5-3-11-6(8-5)7(9)10;1-9-7-4-2-3-6(8)5-7/h4-9H,1-3H3;3-4H,1-2H3,(H,9,10);2-5H,8H2,1H3
• InChIKey: VNZCQTOEOATKBY-UHFFFAOYSA-N
• XLogP: 8.39
• TPSA: 120.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.21
LogP ≤ 5	8.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-7-methoxyquinolin-2-yl)-4-propan-2-yl-1,3-thiazole;3-methoxyaniline;4-propan-2-yl-1,3-thiazole-2-carboxylic acid?

The IUPAC name of 2-(4-chloro-7-methoxyquinolin-2-yl)-4-propan-2-yl-1,3-thiazole;3-methoxyaniline;4-propan-2-yl-1,3-thiazole-2-carboxylic acid (CID 161351450) is 2-(4-chloro-7-methoxyquinolin-2-yl)-4-propan-2-yl-1,3-thiazole;3-methoxyaniline;4-propan-2-yl-1,3-thiazole-2-carboxylic acid.

What is the SMILES notation for 2-(4-chloro-7-methoxyquinolin-2-yl)-4-propan-2-yl-1,3-thiazole;3-methoxyaniline;4-propan-2-yl-1,3-thiazole-2-carboxylic acid?

The canonical SMILES for 2-(4-chloro-7-methoxyquinolin-2-yl)-4-propan-2-yl-1,3-thiazole;3-methoxyaniline;4-propan-2-yl-1,3-thiazole-2-carboxylic acid is CC(C)c1csc(C(=O)O)n1.COc1ccc2c(Cl)cc(-c3nc(C(C)C)cs3)nc2c1.COc1cccc(N)c1.

What is the InChIKey of 2-(4-chloro-7-methoxyquinolin-2-yl)-4-propan-2-yl-1,3-thiazole;3-methoxyaniline;4-propan-2-yl-1,3-thiazole-2-carboxylic acid?

The InChIKey is VNZCQTOEOATKBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2OS.C7H9NO2S.C7H9NO/c1-9(2)15-8-21-16(19-15)14-7-12(17)11-5-4-10(20-3)6-13(11)18-14;1-4(2)5-3-11-6(8-5)7(9)10;1-9-7-4-2-3-6(8)5-7/h4-9H,1-3H3;3-4H,1-2H3,(H,9,10);2-5H,8H2,1H3.

What are the key properties of 2-(4-chloro-7-methoxyquinolin-2-yl)-4-propan-2-yl-1,3-thiazole;3-methoxyaniline;4-propan-2-yl-1,3-thiazole-2-carboxylic acid?

2-(4-chloro-7-methoxyquinolin-2-yl)-4-propan-2-yl-1,3-thiazole;3-methoxyaniline;4-propan-2-yl-1,3-thiazole-2-carboxylic acid has a molecular weight of 613.21 g/mol, XLogP of 8.39, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chloro-7-methoxyquinolin-2-yl)-4-propan-2-yl-1,3-thiazole;3-methoxyaniline;4-propan-2-yl-1,3-thiazole-2-carboxylic acid is sourced from PubChem (CID 161351450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).