2-[[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]methyl]-3-(3-fluorophenyl)propanoic acid

C₂₂H₂₁Cl₂FN₂O₂S — CID 156849310

About 2-[[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]methyl]-3-(3-fluorophenyl)propanoic acid

2-[[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]methyl]-3-(3-fluorophenyl)propanoic acid (PubChem CID 156849310) has the molecular formula C₂₂H₂₁Cl₂FN₂O₂S and a molecular weight of 467.39 g/mol. Its IUPAC name is 2-[[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]methyl]-3-(3-fluorophenyl)propanoic acid.

Molecular Properties

• Compound Name: 2-[[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]methyl]-3-(3-fluorophenyl)propanoic acid
• PubChem CID: 156849310
• Molecular Formula: C₂₂H₂₁Cl₂FN₂O₂S
• Molecular Weight: 467.39 g/mol
• Exact Mass: 466.07
• IUPAC Name: 2-[[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]methyl]-3-(3-fluorophenyl)propanoic acid
• SMILES: CC(C)c1sc(NCC(Cc2cccc(F)c2)C(=O)O)nc1-c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C22H21Cl2FN2O2S/c1-12(2)20-19(14-6-7-17(23)18(24)10-14)27-22(30-20)26-11-15(21(28)29)8-13-4-3-5-16(25)9-13/h3-7,9-10,12,15H,8,11H2,1-2H3,(H,26,27)(H,28,29)
• InChIKey: VRBWJJQEZOKJKR-UHFFFAOYSA-N
• XLogP: 6.73
• TPSA: 62.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.39
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-[[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]methyl]-3-(3-fluorophenyl)propanoic acid (CID 156849310) is 2-[[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]methyl]-3-(3-fluorophenyl)propanoic acid.

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

The canonical SMILES for 2-[[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]methyl]-3-(3-fluorophenyl)propanoic acid is CC(C)c1sc(NCC(Cc2cccc(F)c2)C(=O)O)nc1-c1ccc(Cl)c(Cl)c1.

What is the InChIKey of 2-[[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]methyl]-3-(3-fluorophenyl)propanoic acid?

The InChIKey is VRBWJJQEZOKJKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2FN2O2S/c1-12(2)20-19(14-6-7-17(23)18(24)10-14)27-22(30-20)26-11-15(21(28)29)8-13-4-3-5-16(25)9-13/h3-7,9-10,12,15H,8,11H2,1-2H3,(H,26,27)(H,28,29).

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

2-[[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]methyl]-3-(3-fluorophenyl)propanoic acid has a molecular weight of 467.39 g/mol, XLogP of 6.73, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[4-(3,4-dichlorophenyl)-5-propan-2-yl-1,3-thiazol-2-yl]amino]methyl]-3-(3-fluorophenyl)propanoic acid is sourced from PubChem (CID 156849310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156849310 — identifiers, structure, computed properties (public domain)

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