3-[4-[[4-[3-(2-butoxy-1-methoxyethyl)-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-dichlorophenyl]-2-methoxyprop-2-enoic acid

C27H27Cl2FN2O6S — CID 91190891

About 3-[4-[[4-[3-(2-butoxy-1-methoxyethyl)-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-dichlorophenyl]-2-methoxyprop-2-enoic acid

3-[4-[[4-[3-(2-butoxy-1-methoxyethyl)-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-dichlorophenyl]-2-methoxyprop-2-enoic acid (PubChem CID 91190891) has the molecular formula C27H27Cl2FN2O6S and a molecular weight of 597.49 g/mol. Its IUPAC name is 3-[4-[[4-[3-(2-butoxy-1-methoxyethyl)-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-dichlorophenyl]-2-methoxyprop-2-enoic acid.

Molecular Properties

• Compound Name: 3-[4-[[4-[3-(2-butoxy-1-methoxyethyl)-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-dichlorophenyl]-2-methoxyprop-2-enoic acid
• PubChem CID: 91190891
• Molecular Formula: C27H27Cl2FN2O6S
• Molecular Weight: 597.49 g/mol
• Exact Mass: 596.10
• IUPAC Name: 3-[4-[[4-[3-(2-butoxy-1-methoxyethyl)-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-dichlorophenyl]-2-methoxyprop-2-enoic acid
• SMILES: CCCCOCC(OC)c1cccc(-c2csc(NC(=O)c3cc(Cl)c(C=C(OC)C(=O)O)c(Cl)c3)n2)c1F
• InChI: InChI=1S/C27H27Cl2FN2O6S/c1-4-5-9-38-13-23(37-3)17-8-6-7-16(24(17)30)21-14-39-27(31-21)32-25(33)15-10-19(28)18(20(29)11-15)12-22(36-2)26(34)35/h6-8,10-12,14,23H,4-5,9,13H2,1-3H3,(H,34,35)(H,31,32,33)
• InChIKey: VSKNPDUFXOKTMN-UHFFFAOYSA-N
• XLogP: 7.08
• TPSA: 106.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.49
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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-[4-[[4-[3-(2-butoxy-1-methoxyethyl)-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-dichlorophenyl]-2-methoxyprop-2-enoic acid?

The IUPAC name of 3-[4-[[4-[3-(2-butoxy-1-methoxyethyl)-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-dichlorophenyl]-2-methoxyprop-2-enoic acid (CID 91190891) is 3-[4-[[4-[3-(2-butoxy-1-methoxyethyl)-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-dichlorophenyl]-2-methoxyprop-2-enoic acid.

What is the SMILES notation for 3-[4-[[4-[3-(2-butoxy-1-methoxyethyl)-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-dichlorophenyl]-2-methoxyprop-2-enoic acid?

The canonical SMILES for 3-[4-[[4-[3-(2-butoxy-1-methoxyethyl)-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-dichlorophenyl]-2-methoxyprop-2-enoic acid is CCCCOCC(OC)c1cccc(-c2csc(NC(=O)c3cc(Cl)c(C=C(OC)C(=O)O)c(Cl)c3)n2)c1F.

What is the InChIKey of 3-[4-[[4-[3-(2-butoxy-1-methoxyethyl)-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-dichlorophenyl]-2-methoxyprop-2-enoic acid?

The InChIKey is VSKNPDUFXOKTMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27Cl2FN2O6S/c1-4-5-9-38-13-23(37-3)17-8-6-7-16(24(17)30)21-14-39-27(31-21)32-25(33)15-10-19(28)18(20(29)11-15)12-22(36-2)26(34)35/h6-8,10-12,14,23H,4-5,9,13H2,1-3H3,(H,34,35)(H,31,32,33).

What are the key properties of 3-[4-[[4-[3-(2-butoxy-1-methoxyethyl)-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-dichlorophenyl]-2-methoxyprop-2-enoic acid?

3-[4-[[4-[3-(2-butoxy-1-methoxyethyl)-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-dichlorophenyl]-2-methoxyprop-2-enoic acid has a molecular weight of 597.49 g/mol, XLogP of 7.08, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[4-[3-(2-butoxy-1-methoxyethyl)-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-dichlorophenyl]-2-methoxyprop-2-enoic acid is sourced from PubChem (CID 91190891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).