3-[2,6-difluoro-4-[[4-[2-fluoro-3-(1-methoxy-2,2-dimethylpropyl)phenyl]-5-methoxy-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid

C27H27F3N2O5S — CID 74018304

About 3-[2,6-difluoro-4-[[4-[2-fluoro-3-(1-methoxy-2,2-dimethylpropyl)phenyl]-5-methoxy-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid

3-[2,6-difluoro-4-[[4-[2-fluoro-3-(1-methoxy-2,2-dimethylpropyl)phenyl]-5-methoxy-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid (PubChem CID 74018304) has the molecular formula C27H27F3N2O5S and a molecular weight of 548.58 g/mol. Its IUPAC name is 3-[2,6-difluoro-4-[[4-[2-fluoro-3-(1-methoxy-2,2-dimethylpropyl)phenyl]-5-methoxy-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-2,2-dimethylpropyl)phenyl]-5-methoxy-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid
• PubChem CID: 74018304
• Molecular Formula: C27H27F3N2O5S
• Molecular Weight: 548.58 g/mol
• Exact Mass: 548.16
• IUPAC Name: 3-[2,6-difluoro-4-[[4-[2-fluoro-3-(1-methoxy-2,2-dimethylpropyl)phenyl]-5-methoxy-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid
• SMILES: COc1sc(NC(=O)c2cc(F)c(C=C(C)C(=O)O)c(F)c2)nc1-c1cccc(C(OC)C(C)(C)C)c1F
• InChI: InChI=1S/C27H27F3N2O5S/c1-13(24(34)35)10-17-18(28)11-14(12-19(17)29)23(33)32-26-31-21(25(37-6)38-26)15-8-7-9-16(20(15)30)22(36-5)27(2,3)4/h7-12,22H,1-6H3,(H,34,35)(H,31,32,33)
• InChIKey: PDVQWOSAJRKWDL-UHFFFAOYSA-N
• XLogP: 6.71
• TPSA: 97.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.58
LogP ≤ 5	6.71
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-2,2-dimethylpropyl)phenyl]-5-methoxy-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-2,2-dimethylpropyl)phenyl]-5-methoxy-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid (CID 74018304) is 3-[2,6-difluoro-4-[[4-[2-fluoro-3-(1-methoxy-2,2-dimethylpropyl)phenyl]-5-methoxy-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-2,2-dimethylpropyl)phenyl]-5-methoxy-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-2,2-dimethylpropyl)phenyl]-5-methoxy-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid is COc1sc(NC(=O)c2cc(F)c(C=C(C)C(=O)O)c(F)c2)nc1-c1cccc(C(OC)C(C)(C)C)c1F.

What is the InChIKey of 3-[2,6-difluoro-4-[[4-[2-fluoro-3-(1-methoxy-2,2-dimethylpropyl)phenyl]-5-methoxy-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid?

The InChIKey is PDVQWOSAJRKWDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N2O5S/c1-13(24(34)35)10-17-18(28)11-14(12-19(17)29)23(33)32-26-31-21(25(37-6)38-26)15-8-7-9-16(20(15)30)22(36-5)27(2,3)4/h7-12,22H,1-6H3,(H,34,35)(H,31,32,33).

What are the key properties of 3-[2,6-difluoro-4-[[4-[2-fluoro-3-(1-methoxy-2,2-dimethylpropyl)phenyl]-5-methoxy-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid?

3-[2,6-difluoro-4-[[4-[2-fluoro-3-(1-methoxy-2,2-dimethylpropyl)phenyl]-5-methoxy-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid has a molecular weight of 548.58 g/mol, XLogP of 6.71, 8 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-2,2-dimethylpropyl)phenyl]-5-methoxy-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid is sourced from PubChem (CID 74018304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).