3-[2,6-dichloro-4-[[4-[3-[3-(2,2-dimethylpropoxy)-1-methoxypropyl]-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid

C29H31Cl2FN2O5S — CID 74018295

About 3-[2,6-dichloro-4-[[4-[3-[3-(2,2-dimethylpropoxy)-1-methoxypropyl]-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid

3-[2,6-dichloro-4-[[4-[3-[3-(2,2-dimethylpropoxy)-1-methoxypropyl]-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid (PubChem CID 74018295) has the molecular formula C29H31Cl2FN2O5S and a molecular weight of 609.55 g/mol. Its IUPAC name is 3-[2,6-dichloro-4-[[4-[3-[3-(2,2-dimethylpropoxy)-1-methoxypropyl]-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid.

Molecular Properties

• Compound Name: 3-[2,6-dichloro-4-[[4-[3-[3-(2,2-dimethylpropoxy)-1-methoxypropyl]-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid
• PubChem CID: 74018295
• Molecular Formula: C29H31Cl2FN2O5S
• Molecular Weight: 609.55 g/mol
• Exact Mass: 608.13
• IUPAC Name: 3-[2,6-dichloro-4-[[4-[3-[3-(2,2-dimethylpropoxy)-1-methoxypropyl]-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid
• SMILES: COC(CCOCC(C)(C)C)c1cccc(-c2csc(NC(=O)c3cc(Cl)c(C=C(C)C(=O)O)c(Cl)c3)n2)c1F
• InChI: InChI=1S/C29H31Cl2FN2O5S/c1-16(27(36)37)11-20-21(30)12-17(13-22(20)31)26(35)34-28-33-23(14-40-28)18-7-6-8-19(25(18)32)24(38-5)9-10-39-15-29(2,3)4/h6-8,11-14,24H,9-10,15H2,1-5H3,(H,36,37)(H,33,34,35)
• InChIKey: YGDGKAQWXAAISY-UHFFFAOYSA-N
• XLogP: 8.14
• TPSA: 97.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.55
LogP ≤ 5	8.14
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-[2,6-dichloro-4-[[4-[3-[3-(2,2-dimethylpropoxy)-1-methoxypropyl]-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid?

The IUPAC name of 3-[2,6-dichloro-4-[[4-[3-[3-(2,2-dimethylpropoxy)-1-methoxypropyl]-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid (CID 74018295) is 3-[2,6-dichloro-4-[[4-[3-[3-(2,2-dimethylpropoxy)-1-methoxypropyl]-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid.

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

The canonical SMILES for 3-[2,6-dichloro-4-[[4-[3-[3-(2,2-dimethylpropoxy)-1-methoxypropyl]-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid is COC(CCOCC(C)(C)C)c1cccc(-c2csc(NC(=O)c3cc(Cl)c(C=C(C)C(=O)O)c(Cl)c3)n2)c1F.

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

The InChIKey is YGDGKAQWXAAISY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31Cl2FN2O5S/c1-16(27(36)37)11-20-21(30)12-17(13-22(20)31)26(35)34-28-33-23(14-40-28)18-7-6-8-19(25(18)32)24(38-5)9-10-39-15-29(2,3)4/h6-8,11-14,24H,9-10,15H2,1-5H3,(H,36,37)(H,33,34,35).

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

3-[2,6-dichloro-4-[[4-[3-[3-(2,2-dimethylpropoxy)-1-methoxypropyl]-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid has a molecular weight of 609.55 g/mol, XLogP of 8.14, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2,6-dichloro-4-[[4-[3-[3-(2,2-dimethylpropoxy)-1-methoxypropyl]-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid is sourced from PubChem (CID 74018295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).