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

C26H25F3N2O4S — CID 74018343

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

3-[2,6-difluoro-4-[[4-[2-fluoro-3-(pentoxymethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid (PubChem CID 74018343) has the molecular formula C26H25F3N2O4S and a molecular weight of 518.56 g/mol. Its IUPAC name is 3-[2,6-difluoro-4-[[4-[2-fluoro-3-(pentoxymethyl)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-(pentoxymethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid
• PubChem CID: 74018343
• Molecular Formula: C26H25F3N2O4S
• Molecular Weight: 518.56 g/mol
• Exact Mass: 518.15
• IUPAC Name: 3-[2,6-difluoro-4-[[4-[2-fluoro-3-(pentoxymethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid
• SMILES: CCCCCOCc1cccc(-c2csc(NC(=O)c3cc(F)c(C=C(C)C(=O)O)c(F)c3)n2)c1F
• InChI: InChI=1S/C26H25F3N2O4S/c1-3-4-5-9-35-13-16-7-6-8-18(23(16)29)22-14-36-26(30-22)31-24(32)17-11-20(27)19(21(28)12-17)10-15(2)25(33)34/h6-8,10-12,14H,3-5,9,13H2,1-2H3,(H,33,34)(H,30,31,32)
• InChIKey: BHOVWYIKKWTRLY-UHFFFAOYSA-N
• XLogP: 6.67
• TPSA: 88.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.56
LogP ≤ 5	6.67
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-(pentoxymethyl)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-(pentoxymethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid (CID 74018343) is 3-[2,6-difluoro-4-[[4-[2-fluoro-3-(pentoxymethyl)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-(pentoxymethyl)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-(pentoxymethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid is CCCCCOCc1cccc(-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-(pentoxymethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid?

The InChIKey is BHOVWYIKKWTRLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N2O4S/c1-3-4-5-9-35-13-16-7-6-8-18(23(16)29)22-14-36-26(30-22)31-24(32)17-11-20(27)19(21(28)12-17)10-15(2)25(33)34/h6-8,10-12,14H,3-5,9,13H2,1-2H3,(H,33,34)(H,30,31,32).

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

3-[2,6-difluoro-4-[[4-[2-fluoro-3-(pentoxymethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid has a molecular weight of 518.56 g/mol, XLogP of 6.67, 11 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-(pentoxymethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid is sourced from PubChem (CID 74018343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).