(E)-3-[2,6-dichloro-4-[4-[3-[3-(2-ethylbutoxy)propyl]-2-fluorophenyl]-1,3-thiazole-2-carbonyl]phenyl]-2-methylprop-2-enoic acid

C29H30Cl2FNO4S — CID 23119458

About (E)-3-[2,6-dichloro-4-[4-[3-[3-(2-ethylbutoxy)propyl]-2-fluorophenyl]-1,3-thiazole-2-carbonyl]phenyl]-2-methylprop-2-enoic acid

(E)-3-[2,6-dichloro-4-[4-[3-[3-(2-ethylbutoxy)propyl]-2-fluorophenyl]-1,3-thiazole-2-carbonyl]phenyl]-2-methylprop-2-enoic acid (PubChem CID 23119458) has the molecular formula C29H30Cl2FNO4S and a molecular weight of 578.53 g/mol. Its IUPAC name is (E)-3-[2,6-dichloro-4-[4-[3-[3-(2-ethylbutoxy)propyl]-2-fluorophenyl]-1,3-thiazole-2-carbonyl]phenyl]-2-methylprop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[2,6-dichloro-4-[4-[3-[3-(2-ethylbutoxy)propyl]-2-fluorophenyl]-1,3-thiazole-2-carbonyl]phenyl]-2-methylprop-2-enoic acid
• PubChem CID: 23119458
• Molecular Formula: C29H30Cl2FNO4S
• Molecular Weight: 578.53 g/mol
• Exact Mass: 577.13
• IUPAC Name: (E)-3-[2,6-dichloro-4-[4-[3-[3-(2-ethylbutoxy)propyl]-2-fluorophenyl]-1,3-thiazole-2-carbonyl]phenyl]-2-methylprop-2-enoic acid
• SMILES: CCC(CC)COCCCc1cccc(-c2csc(C(=O)c3cc(Cl)c(/C=C(\C)C(=O)O)c(Cl)c3)n2)c1F
• InChI: InChI=1S/C29H30Cl2FNO4S/c1-4-18(5-2)15-37-11-7-9-19-8-6-10-21(26(19)32)25-16-38-28(33-25)27(34)20-13-23(30)22(24(31)14-20)12-17(3)29(35)36/h6,8,10,12-14,16,18H,4-5,7,9,11,15H2,1-3H3,(H,35,36)/b17-12+
• InChIKey: HPWAUXBHQGBGJS-SFQUDFHCSA-N
• XLogP: 8.36
• TPSA: 76.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.53
LogP ≤ 5	8.36
H-Bond Donors ≤ 5	1
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 (E)-3-[2,6-dichloro-4-[4-[3-[3-(2-ethylbutoxy)propyl]-2-fluorophenyl]-1,3-thiazole-2-carbonyl]phenyl]-2-methylprop-2-enoic acid?

The IUPAC name of (E)-3-[2,6-dichloro-4-[4-[3-[3-(2-ethylbutoxy)propyl]-2-fluorophenyl]-1,3-thiazole-2-carbonyl]phenyl]-2-methylprop-2-enoic acid (CID 23119458) is (E)-3-[2,6-dichloro-4-[4-[3-[3-(2-ethylbutoxy)propyl]-2-fluorophenyl]-1,3-thiazole-2-carbonyl]phenyl]-2-methylprop-2-enoic acid.

What is the SMILES notation for (E)-3-[2,6-dichloro-4-[4-[3-[3-(2-ethylbutoxy)propyl]-2-fluorophenyl]-1,3-thiazole-2-carbonyl]phenyl]-2-methylprop-2-enoic acid?

The canonical SMILES for (E)-3-[2,6-dichloro-4-[4-[3-[3-(2-ethylbutoxy)propyl]-2-fluorophenyl]-1,3-thiazole-2-carbonyl]phenyl]-2-methylprop-2-enoic acid is CCC(CC)COCCCc1cccc(-c2csc(C(=O)c3cc(Cl)c(/C=C(\C)C(=O)O)c(Cl)c3)n2)c1F.

What is the InChIKey of (E)-3-[2,6-dichloro-4-[4-[3-[3-(2-ethylbutoxy)propyl]-2-fluorophenyl]-1,3-thiazole-2-carbonyl]phenyl]-2-methylprop-2-enoic acid?

The InChIKey is HPWAUXBHQGBGJS-SFQUDFHCSA-N. The full InChI is InChI=1S/C29H30Cl2FNO4S/c1-4-18(5-2)15-37-11-7-9-19-8-6-10-21(26(19)32)25-16-38-28(33-25)27(34)20-13-23(30)22(24(31)14-20)12-17(3)29(35)36/h6,8,10,12-14,16,18H,4-5,7,9,11,15H2,1-3H3,(H,35,36)/b17-12+.

What are the key properties of (E)-3-[2,6-dichloro-4-[4-[3-[3-(2-ethylbutoxy)propyl]-2-fluorophenyl]-1,3-thiazole-2-carbonyl]phenyl]-2-methylprop-2-enoic acid?

(E)-3-[2,6-dichloro-4-[4-[3-[3-(2-ethylbutoxy)propyl]-2-fluorophenyl]-1,3-thiazole-2-carbonyl]phenyl]-2-methylprop-2-enoic acid has a molecular weight of 578.53 g/mol, XLogP of 8.36, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[2,6-dichloro-4-[4-[3-[3-(2-ethylbutoxy)propyl]-2-fluorophenyl]-1,3-thiazole-2-carbonyl]phenyl]-2-methylprop-2-enoic acid is sourced from PubChem (CID 23119458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).