3-[2,6-difluoro-4-[[4-[2-fluoro-3-(1-pentoxypentyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid

C30H33F3N2O4S — CID 73024914

About 3-[2,6-difluoro-4-[[4-[2-fluoro-3-(1-pentoxypentyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid

3-[2,6-difluoro-4-[[4-[2-fluoro-3-(1-pentoxypentyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid (PubChem CID 73024914) has the molecular formula C30H33F3N2O4S and a molecular weight of 574.67 g/mol. Its IUPAC name is 3-[2,6-difluoro-4-[[4-[2-fluoro-3-(1-pentoxypentyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid.

Molecular Properties

• Compound Name: 3-[2,6-difluoro-4-[[4-[2-fluoro-3-(1-pentoxypentyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid
• PubChem CID: 73024914
• Molecular Formula: C30H33F3N2O4S
• Molecular Weight: 574.67 g/mol
• Exact Mass: 574.21
• IUPAC Name: 3-[2,6-difluoro-4-[[4-[2-fluoro-3-(1-pentoxypentyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid
• SMILES: CCCCCOC(CCCC)c1cccc(-c2csc(NC(=O)c3cc(F)c(C=C(C)C(=O)O)c(F)c3)n2)c1F
• InChI: InChI=1S/C30H33F3N2O4S/c1-4-6-8-13-39-26(12-7-5-2)21-11-9-10-20(27(21)33)25-17-40-30(34-25)35-28(36)19-15-23(31)22(24(32)16-19)14-18(3)29(37)38/h9-11,14-17,26H,4-8,12-13H2,1-3H3,(H,37,38)(H,34,35,36)
• InChIKey: UHBSOVTXTOTVIC-UHFFFAOYSA-N
• XLogP: 8.41
• TPSA: 88.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.67
LogP ≤ 5	8.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-[2,6-difluoro-4-[[4-[2-fluoro-3-(1-pentoxypentyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid?

The IUPAC name of 3-[2,6-difluoro-4-[[4-[2-fluoro-3-(1-pentoxypentyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid (CID 73024914) is 3-[2,6-difluoro-4-[[4-[2-fluoro-3-(1-pentoxypentyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid.

What is the SMILES notation for 3-[2,6-difluoro-4-[[4-[2-fluoro-3-(1-pentoxypentyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid?

The canonical SMILES for 3-[2,6-difluoro-4-[[4-[2-fluoro-3-(1-pentoxypentyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid is CCCCCOC(CCCC)c1cccc(-c2csc(NC(=O)c3cc(F)c(C=C(C)C(=O)O)c(F)c3)n2)c1F.

What is the InChIKey of 3-[2,6-difluoro-4-[[4-[2-fluoro-3-(1-pentoxypentyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid?

The InChIKey is UHBSOVTXTOTVIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F3N2O4S/c1-4-6-8-13-39-26(12-7-5-2)21-11-9-10-20(27(21)33)25-17-40-30(34-25)35-28(36)19-15-23(31)22(24(32)16-19)14-18(3)29(37)38/h9-11,14-17,26H,4-8,12-13H2,1-3H3,(H,37,38)(H,34,35,36).

What are the key properties of 3-[2,6-difluoro-4-[[4-[2-fluoro-3-(1-pentoxypentyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid?

3-[2,6-difluoro-4-[[4-[2-fluoro-3-(1-pentoxypentyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid has a molecular weight of 574.67 g/mol, XLogP of 8.41, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2,6-difluoro-4-[[4-[2-fluoro-3-(1-pentoxypentyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid is sourced from PubChem (CID 73024914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).