3-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)-(thiophen-2-ylmethyl)amino]propanoic acid

C21H18N2O2S2 — CID 59520167

About 3-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)-(thiophen-2-ylmethyl)amino]propanoic acid

3-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)-(thiophen-2-ylmethyl)amino]propanoic acid (PubChem CID 59520167) has the molecular formula C21H18N2O2S2 and a molecular weight of 394.52 g/mol. Its IUPAC name is 3-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)-(thiophen-2-ylmethyl)amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)-(thiophen-2-ylmethyl)amino]propanoic acid
• PubChem CID: 59520167
• Molecular Formula: C21H18N2O2S2
• Molecular Weight: 394.52 g/mol
• Exact Mass: 394.08
• IUPAC Name: 3-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)-(thiophen-2-ylmethyl)amino]propanoic acid
• SMILES: O=C(O)CCN(Cc1cccs1)c1nc(-c2ccc3ccccc3c2)cs1
• InChI: InChI=1S/C21H18N2O2S2/c24-20(25)9-10-23(13-18-6-3-11-26-18)21-22-19(14-27-21)17-8-7-15-4-1-2-5-16(15)12-17/h1-8,11-12,14H,9-10,13H2,(H,24,25)
• InChIKey: RJIARKRBAKTXCI-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 53.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	394.52
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)-(thiophen-2-ylmethyl)amino]propanoic acid?

The IUPAC name of 3-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)-(thiophen-2-ylmethyl)amino]propanoic acid (CID 59520167) is 3-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)-(thiophen-2-ylmethyl)amino]propanoic acid.

What is the SMILES notation for 3-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)-(thiophen-2-ylmethyl)amino]propanoic acid?

The canonical SMILES for 3-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)-(thiophen-2-ylmethyl)amino]propanoic acid is O=C(O)CCN(Cc1cccs1)c1nc(-c2ccc3ccccc3c2)cs1.

What is the InChIKey of 3-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)-(thiophen-2-ylmethyl)amino]propanoic acid?

The InChIKey is RJIARKRBAKTXCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O2S2/c24-20(25)9-10-23(13-18-6-3-11-26-18)21-22-19(14-27-21)17-8-7-15-4-1-2-5-16(15)12-17/h1-8,11-12,14H,9-10,13H2,(H,24,25).

What are the key properties of 3-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)-(thiophen-2-ylmethyl)amino]propanoic acid?

3-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)-(thiophen-2-ylmethyl)amino]propanoic acid has a molecular weight of 394.52 g/mol, XLogP of 5.51, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)-(thiophen-2-ylmethyl)amino]propanoic acid is sourced from PubChem (CID 59520167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).