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

C27H27Cl2FN2O6S — CID 23119518

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

(E)-3-[2,6-dichloro-4-[[4-[3-[2-(2-ethoxyethoxy)ethoxymethyl]-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid (PubChem CID 23119518) has the molecular formula C27H27Cl2FN2O6S and a molecular weight of 597.49 g/mol. Its IUPAC name is (E)-3-[2,6-dichloro-4-[[4-[3-[2-(2-ethoxyethoxy)ethoxymethyl]-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[2,6-dichloro-4-[[4-[3-[2-(2-ethoxyethoxy)ethoxymethyl]-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid
• PubChem CID: 23119518
• Molecular Formula: C27H27Cl2FN2O6S
• Molecular Weight: 597.49 g/mol
• Exact Mass: 596.10
• IUPAC Name: (E)-3-[2,6-dichloro-4-[[4-[3-[2-(2-ethoxyethoxy)ethoxymethyl]-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid
• SMILES: CCOCCOCCOCc1cccc(-c2csc(NC(=O)c3cc(Cl)c(/C=C(\C)C(=O)O)c(Cl)c3)n2)c1F
• InChI: InChI=1S/C27H27Cl2FN2O6S/c1-3-36-7-8-37-9-10-38-14-17-5-4-6-19(24(17)30)23-15-39-27(31-23)32-25(33)18-12-21(28)20(22(29)13-18)11-16(2)26(34)35/h4-6,11-13,15H,3,7-10,14H2,1-2H3,(H,34,35)(H,31,32,33)/b16-11+
• InChIKey: XLCIOVXOXULZAJ-LFIBNONCSA-N
• XLogP: 6.57
• TPSA: 106.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.49
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[2-(2-ethoxyethoxy)ethoxymethyl]-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid?

The IUPAC name of (E)-3-[2,6-dichloro-4-[[4-[3-[2-(2-ethoxyethoxy)ethoxymethyl]-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid (CID 23119518) is (E)-3-[2,6-dichloro-4-[[4-[3-[2-(2-ethoxyethoxy)ethoxymethyl]-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid.

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

The canonical SMILES for (E)-3-[2,6-dichloro-4-[[4-[3-[2-(2-ethoxyethoxy)ethoxymethyl]-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid is CCOCCOCCOCc1cccc(-c2csc(NC(=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-[2-(2-ethoxyethoxy)ethoxymethyl]-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid?

The InChIKey is XLCIOVXOXULZAJ-LFIBNONCSA-N. The full InChI is InChI=1S/C27H27Cl2FN2O6S/c1-3-36-7-8-37-9-10-38-14-17-5-4-6-19(24(17)30)23-15-39-27(31-23)32-25(33)18-12-21(28)20(22(29)13-18)11-16(2)26(34)35/h4-6,11-13,15H,3,7-10,14H2,1-2H3,(H,34,35)(H,31,32,33)/b16-11+.

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

(E)-3-[2,6-dichloro-4-[[4-[3-[2-(2-ethoxyethoxy)ethoxymethyl]-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid has a molecular weight of 597.49 g/mol, XLogP of 6.57, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[2,6-dichloro-4-[[4-[3-[2-(2-ethoxyethoxy)ethoxymethyl]-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid is sourced from PubChem (CID 23119518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).