3-(2-bromo-5-tert-butylphenyl)-4-[2-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]-1,3-thiazol-4-yl]butanoic acid

C29H35BrN2O2S — CID 157083844

About 3-(2-bromo-5-tert-butylphenyl)-4-[2-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]-1,3-thiazol-4-yl]butanoic acid

3-(2-bromo-5-tert-butylphenyl)-4-[2-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]-1,3-thiazol-4-yl]butanoic acid (PubChem CID 157083844) has the molecular formula C29H35BrN2O2S and a molecular weight of 555.58 g/mol. Its IUPAC name is 3-(2-bromo-5-tert-butylphenyl)-4-[2-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]-1,3-thiazol-4-yl]butanoic acid.

Molecular Properties

• Compound Name: 3-(2-bromo-5-tert-butylphenyl)-4-[2-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]-1,3-thiazol-4-yl]butanoic acid
• PubChem CID: 157083844
• Molecular Formula: C29H35BrN2O2S
• Molecular Weight: 555.58 g/mol
• Exact Mass: 554.16
• IUPAC Name: 3-(2-bromo-5-tert-butylphenyl)-4-[2-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]-1,3-thiazol-4-yl]butanoic acid
• SMILES: CC(C)(C)c1ccc(Br)c(C(CC(=O)O)Cc2csc(CCCc3ccc4c(n3)CCCC4)n2)c1
• InChI: InChI=1S/C29H35BrN2O2S/c1-29(2,3)21-12-14-25(30)24(17-21)20(16-28(33)34)15-23-18-35-27(32-23)10-6-8-22-13-11-19-7-4-5-9-26(19)31-22/h11-14,17-18,20H,4-10,15-16H2,1-3H3,(H,33,34)
• InChIKey: GWOYKLLYKASDFE-UHFFFAOYSA-N
• XLogP: 7.45
• TPSA: 63.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.58
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-5-tert-butylphenyl)-4-[2-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]-1,3-thiazol-4-yl]butanoic acid?

The IUPAC name of 3-(2-bromo-5-tert-butylphenyl)-4-[2-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]-1,3-thiazol-4-yl]butanoic acid (CID 157083844) is 3-(2-bromo-5-tert-butylphenyl)-4-[2-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]-1,3-thiazol-4-yl]butanoic acid.

What is the SMILES notation for 3-(2-bromo-5-tert-butylphenyl)-4-[2-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]-1,3-thiazol-4-yl]butanoic acid?

The canonical SMILES for 3-(2-bromo-5-tert-butylphenyl)-4-[2-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]-1,3-thiazol-4-yl]butanoic acid is CC(C)(C)c1ccc(Br)c(C(CC(=O)O)Cc2csc(CCCc3ccc4c(n3)CCCC4)n2)c1.

What is the InChIKey of 3-(2-bromo-5-tert-butylphenyl)-4-[2-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]-1,3-thiazol-4-yl]butanoic acid?

The InChIKey is GWOYKLLYKASDFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35BrN2O2S/c1-29(2,3)21-12-14-25(30)24(17-21)20(16-28(33)34)15-23-18-35-27(32-23)10-6-8-22-13-11-19-7-4-5-9-26(19)31-22/h11-14,17-18,20H,4-10,15-16H2,1-3H3,(H,33,34).

What are the key properties of 3-(2-bromo-5-tert-butylphenyl)-4-[2-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]-1,3-thiazol-4-yl]butanoic acid?

3-(2-bromo-5-tert-butylphenyl)-4-[2-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]-1,3-thiazol-4-yl]butanoic acid has a molecular weight of 555.58 g/mol, XLogP of 7.45, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-bromo-5-tert-butylphenyl)-4-[2-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]-1,3-thiazol-4-yl]butanoic acid is sourced from PubChem (CID 157083844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).