3-[benzyl-[4-(3,4-dichlorophenyl)-5-(imidazol-1-ylmethyl)-1,3-thiazol-2-yl]amino]propanoic acid

C23H20Cl2N4O2S — CID 156849017

About 3-[benzyl-[4-(3,4-dichlorophenyl)-5-(imidazol-1-ylmethyl)-1,3-thiazol-2-yl]amino]propanoic acid

3-[benzyl-[4-(3,4-dichlorophenyl)-5-(imidazol-1-ylmethyl)-1,3-thiazol-2-yl]amino]propanoic acid (PubChem CID 156849017) has the molecular formula C23H20Cl2N4O2S and a molecular weight of 487.41 g/mol. Its IUPAC name is 3-[benzyl-[4-(3,4-dichlorophenyl)-5-(imidazol-1-ylmethyl)-1,3-thiazol-2-yl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[benzyl-[4-(3,4-dichlorophenyl)-5-(imidazol-1-ylmethyl)-1,3-thiazol-2-yl]amino]propanoic acid
• PubChem CID: 156849017
• Molecular Formula: C23H20Cl2N4O2S
• Molecular Weight: 487.41 g/mol
• Exact Mass: 486.07
• IUPAC Name: 3-[benzyl-[4-(3,4-dichlorophenyl)-5-(imidazol-1-ylmethyl)-1,3-thiazol-2-yl]amino]propanoic acid
• SMILES: O=C(O)CCN(Cc1ccccc1)c1nc(-c2ccc(Cl)c(Cl)c2)c(Cn2ccnc2)s1
• InChI: InChI=1S/C23H20Cl2N4O2S/c24-18-7-6-17(12-19(18)25)22-20(14-28-11-9-26-15-28)32-23(27-22)29(10-8-21(30)31)13-16-4-2-1-3-5-16/h1-7,9,11-12,15H,8,10,13-14H2,(H,30,31)
• InChIKey: IGADZJYLGSHKES-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 71.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.41
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[benzyl-[4-(3,4-dichlorophenyl)-5-(imidazol-1-ylmethyl)-1,3-thiazol-2-yl]amino]propanoic acid?

The IUPAC name of 3-[benzyl-[4-(3,4-dichlorophenyl)-5-(imidazol-1-ylmethyl)-1,3-thiazol-2-yl]amino]propanoic acid (CID 156849017) is 3-[benzyl-[4-(3,4-dichlorophenyl)-5-(imidazol-1-ylmethyl)-1,3-thiazol-2-yl]amino]propanoic acid.

What is the SMILES notation for 3-[benzyl-[4-(3,4-dichlorophenyl)-5-(imidazol-1-ylmethyl)-1,3-thiazol-2-yl]amino]propanoic acid?

The canonical SMILES for 3-[benzyl-[4-(3,4-dichlorophenyl)-5-(imidazol-1-ylmethyl)-1,3-thiazol-2-yl]amino]propanoic acid is O=C(O)CCN(Cc1ccccc1)c1nc(-c2ccc(Cl)c(Cl)c2)c(Cn2ccnc2)s1.

What is the InChIKey of 3-[benzyl-[4-(3,4-dichlorophenyl)-5-(imidazol-1-ylmethyl)-1,3-thiazol-2-yl]amino]propanoic acid?

The InChIKey is IGADZJYLGSHKES-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2N4O2S/c24-18-7-6-17(12-19(18)25)22-20(14-28-11-9-26-15-28)32-23(27-22)29(10-8-21(30)31)13-16-4-2-1-3-5-16/h1-7,9,11-12,15H,8,10,13-14H2,(H,30,31).

What are the key properties of 3-[benzyl-[4-(3,4-dichlorophenyl)-5-(imidazol-1-ylmethyl)-1,3-thiazol-2-yl]amino]propanoic acid?

3-[benzyl-[4-(3,4-dichlorophenyl)-5-(imidazol-1-ylmethyl)-1,3-thiazol-2-yl]amino]propanoic acid has a molecular weight of 487.41 g/mol, XLogP of 5.84, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[benzyl-[4-(3,4-dichlorophenyl)-5-(imidazol-1-ylmethyl)-1,3-thiazol-2-yl]amino]propanoic acid is sourced from PubChem (CID 156849017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).