3-[4-[[4-[3-(1,4-dibutoxybutyl)-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-difluorophenyl]-2-methylprop-2-enoic acid

C32H37F3N2O5S — CID 91352090

About 3-[4-[[4-[3-(1,4-dibutoxybutyl)-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-difluorophenyl]-2-methylprop-2-enoic acid

3-[4-[[4-[3-(1,4-dibutoxybutyl)-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-difluorophenyl]-2-methylprop-2-enoic acid (PubChem CID 91352090) has the molecular formula C32H37F3N2O5S and a molecular weight of 618.72 g/mol. Its IUPAC name is 3-[4-[[4-[3-(1,4-dibutoxybutyl)-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-difluorophenyl]-2-methylprop-2-enoic acid.

Molecular Properties

• Compound Name: 3-[4-[[4-[3-(1,4-dibutoxybutyl)-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-difluorophenyl]-2-methylprop-2-enoic acid
• PubChem CID: 91352090
• Molecular Formula: C32H37F3N2O5S
• Molecular Weight: 618.72 g/mol
• Exact Mass: 618.24
• IUPAC Name: 3-[4-[[4-[3-(1,4-dibutoxybutyl)-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-difluorophenyl]-2-methylprop-2-enoic acid
• SMILES: CCCCOCCCC(OCCCC)c1cccc(-c2csc(NC(=O)c3cc(F)c(C=C(C)C(=O)O)c(F)c3)n2)c1F
• InChI: InChI=1S/C32H37F3N2O5S/c1-4-6-13-41-14-9-12-28(42-15-7-5-2)23-11-8-10-22(29(23)35)27-19-43-32(36-27)37-30(38)21-17-25(33)24(26(34)18-21)16-20(3)31(39)40/h8,10-11,16-19,28H,4-7,9,12-15H2,1-3H3,(H,39,40)(H,36,37,38)
• InChIKey: XXCOTVUSZHGCIZ-UHFFFAOYSA-N
• XLogP: 8.42
• TPSA: 97.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.72
LogP ≤ 5	8.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-[3-(1,4-dibutoxybutyl)-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-difluorophenyl]-2-methylprop-2-enoic acid?

The IUPAC name of 3-[4-[[4-[3-(1,4-dibutoxybutyl)-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-difluorophenyl]-2-methylprop-2-enoic acid (CID 91352090) is 3-[4-[[4-[3-(1,4-dibutoxybutyl)-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-difluorophenyl]-2-methylprop-2-enoic acid.

What is the SMILES notation for 3-[4-[[4-[3-(1,4-dibutoxybutyl)-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-difluorophenyl]-2-methylprop-2-enoic acid?

The canonical SMILES for 3-[4-[[4-[3-(1,4-dibutoxybutyl)-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-difluorophenyl]-2-methylprop-2-enoic acid is CCCCOCCCC(OCCCC)c1cccc(-c2csc(NC(=O)c3cc(F)c(C=C(C)C(=O)O)c(F)c3)n2)c1F.

What is the InChIKey of 3-[4-[[4-[3-(1,4-dibutoxybutyl)-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-difluorophenyl]-2-methylprop-2-enoic acid?

The InChIKey is XXCOTVUSZHGCIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37F3N2O5S/c1-4-6-13-41-14-9-12-28(42-15-7-5-2)23-11-8-10-22(29(23)35)27-19-43-32(36-27)37-30(38)21-17-25(33)24(26(34)18-21)16-20(3)31(39)40/h8,10-11,16-19,28H,4-7,9,12-15H2,1-3H3,(H,39,40)(H,36,37,38).

What are the key properties of 3-[4-[[4-[3-(1,4-dibutoxybutyl)-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-difluorophenyl]-2-methylprop-2-enoic acid?

3-[4-[[4-[3-(1,4-dibutoxybutyl)-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-difluorophenyl]-2-methylprop-2-enoic acid has a molecular weight of 618.72 g/mol, XLogP of 8.42, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[4-[3-(1,4-dibutoxybutyl)-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-difluorophenyl]-2-methylprop-2-enoic acid is sourced from PubChem (CID 91352090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).