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

C25H23F3N2O4S2 — CID 173137481

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

3-[2,6-difluoro-4-[[4-[2-fluoro-3-(1-methoxy-3-methylsulfanylpropyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid (PubChem CID 173137481) has the molecular formula C25H23F3N2O4S2 and a molecular weight of 536.60 g/mol. Its IUPAC name is 3-[2,6-difluoro-4-[[4-[2-fluoro-3-(1-methoxy-3-methylsulfanylpropyl)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-methoxy-3-methylsulfanylpropyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid
• PubChem CID: 173137481
• Molecular Formula: C25H23F3N2O4S2
• Molecular Weight: 536.60 g/mol
• Exact Mass: 536.11
• IUPAC Name: 3-[2,6-difluoro-4-[[4-[2-fluoro-3-(1-methoxy-3-methylsulfanylpropyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid
• SMILES: COC(CCSC)c1cccc(-c2csc(NC(=O)c3cc(F)c(C=C(C)C(=O)O)c(F)c3)n2)c1F
• InChI: InChI=1S/C25H23F3N2O4S2/c1-13(24(32)33)9-17-18(26)10-14(11-19(17)27)23(31)30-25-29-20(12-36-25)15-5-4-6-16(22(15)28)21(34-2)7-8-35-3/h4-6,9-12,21H,7-8H2,1-3H3,(H,32,33)(H,29,30,31)
• InChIKey: HTQBVKCRCSWKRR-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 88.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.60
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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-methoxy-3-methylsulfanylpropyl)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-methoxy-3-methylsulfanylpropyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid (CID 173137481) is 3-[2,6-difluoro-4-[[4-[2-fluoro-3-(1-methoxy-3-methylsulfanylpropyl)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-methoxy-3-methylsulfanylpropyl)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-methoxy-3-methylsulfanylpropyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid is COC(CCSC)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-methoxy-3-methylsulfanylpropyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid?

The InChIKey is HTQBVKCRCSWKRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N2O4S2/c1-13(24(32)33)9-17-18(26)10-14(11-19(17)27)23(31)30-25-29-20(12-36-25)15-5-4-6-16(22(15)28)21(34-2)7-8-35-3/h4-6,9-12,21H,7-8H2,1-3H3,(H,32,33)(H,29,30,31).

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

3-[2,6-difluoro-4-[[4-[2-fluoro-3-(1-methoxy-3-methylsulfanylpropyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid has a molecular weight of 536.60 g/mol, XLogP of 6.41, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2,6-difluoro-4-[[4-[2-fluoro-3-(1-methoxy-3-methylsulfanylpropyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid is sourced from PubChem (CID 173137481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).