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

C₂₂H₁₉Cl₂FN₂O₂S — CID 156849269

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

2-[[[5-cyclopropyl-4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]methyl]-3-(3-fluorophenyl)propanoic acid (PubChem CID 156849269) has the molecular formula C₂₂H₁₉Cl₂FN₂O₂S and a molecular weight of 465.38 g/mol. Its IUPAC name is 2-[[[5-cyclopropyl-4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]methyl]-3-(3-fluorophenyl)propanoic acid.

Molecular Properties

• Compound Name: 2-[[[5-cyclopropyl-4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]methyl]-3-(3-fluorophenyl)propanoic acid
• PubChem CID: 156849269
• Molecular Formula: C₂₂H₁₉Cl₂FN₂O₂S
• Molecular Weight: 465.38 g/mol
• Exact Mass: 464.05
• IUPAC Name: 2-[[[5-cyclopropyl-4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]methyl]-3-(3-fluorophenyl)propanoic acid
• SMILES: O=C(O)C(CNc1nc(-c2ccc(Cl)c(Cl)c2)c(C2CC2)s1)Cc1cccc(F)c1
• InChI: InChI=1S/C22H19Cl2FN2O2S/c23-17-7-6-14(10-18(17)24)19-20(13-4-5-13)30-22(27-19)26-11-15(21(28)29)8-12-2-1-3-16(25)9-12/h1-3,6-7,9-10,13,15H,4-5,8,11H2,(H,26,27)(H,28,29)
• InChIKey: WVGIHQROAXVAIV-UHFFFAOYSA-N
• XLogP: 6.49
• 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	465.38
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-[[[5-cyclopropyl-4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]methyl]-3-(3-fluorophenyl)propanoic acid (CID 156849269) is 2-[[[5-cyclopropyl-4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]methyl]-3-(3-fluorophenyl)propanoic acid.

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

The canonical SMILES for 2-[[[5-cyclopropyl-4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]methyl]-3-(3-fluorophenyl)propanoic acid is O=C(O)C(CNc1nc(-c2ccc(Cl)c(Cl)c2)c(C2CC2)s1)Cc1cccc(F)c1.

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

The InChIKey is WVGIHQROAXVAIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2FN2O2S/c23-17-7-6-14(10-18(17)24)19-20(13-4-5-13)30-22(27-19)26-11-15(21(28)29)8-12-2-1-3-16(25)9-12/h1-3,6-7,9-10,13,15H,4-5,8,11H2,(H,26,27)(H,28,29).

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

2-[[[5-cyclopropyl-4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]methyl]-3-(3-fluorophenyl)propanoic acid has a molecular weight of 465.38 g/mol, XLogP of 6.49, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[5-cyclopropyl-4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]methyl]-3-(3-fluorophenyl)propanoic acid is sourced from PubChem (CID 156849269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156849269 — identifiers, structure, computed properties (public domain)

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