(E)-3-[4-[[4-[3-(1-butoxy-2,2-dimethylpropyl)-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-dichlorophenyl]-2-methylprop-2-enoic acid

C29H31Cl2FN2O4S — CID 23119064

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

(E)-3-[4-[[4-[3-(1-butoxy-2,2-dimethylpropyl)-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-dichlorophenyl]-2-methylprop-2-enoic acid (PubChem CID 23119064) has the molecular formula C29H31Cl2FN2O4S and a molecular weight of 593.55 g/mol. Its IUPAC name is (E)-3-[4-[[4-[3-(1-butoxy-2,2-dimethylpropyl)-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-dichlorophenyl]-2-methylprop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[4-[[4-[3-(1-butoxy-2,2-dimethylpropyl)-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-dichlorophenyl]-2-methylprop-2-enoic acid
• PubChem CID: 23119064
• Molecular Formula: C29H31Cl2FN2O4S
• Molecular Weight: 593.55 g/mol
• Exact Mass: 592.14
• IUPAC Name: (E)-3-[4-[[4-[3-(1-butoxy-2,2-dimethylpropyl)-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-dichlorophenyl]-2-methylprop-2-enoic acid
• SMILES: CCCCOC(c1cccc(-c2csc(NC(=O)c3cc(Cl)c(/C=C(\C)C(=O)O)c(Cl)c3)n2)c1F)C(C)(C)C
• InChI: InChI=1S/C29H31Cl2FN2O4S/c1-6-7-11-38-25(29(3,4)5)19-10-8-9-18(24(19)32)23-15-39-28(33-23)34-26(35)17-13-21(30)20(22(31)14-17)12-16(2)27(36)37/h8-10,12-15,25H,6-7,11H2,1-5H3,(H,36,37)(H,33,34,35)/b16-12+
• InChIKey: QRCPHZNEKBZVQI-FOWTUZBSSA-N
• XLogP: 8.90
• TPSA: 88.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.55
LogP ≤ 5	8.90
H-Bond Donors ≤ 5	2
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-[4-[[4-[3-(1-butoxy-2,2-dimethylpropyl)-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-dichlorophenyl]-2-methylprop-2-enoic acid?

The IUPAC name of (E)-3-[4-[[4-[3-(1-butoxy-2,2-dimethylpropyl)-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-dichlorophenyl]-2-methylprop-2-enoic acid (CID 23119064) is (E)-3-[4-[[4-[3-(1-butoxy-2,2-dimethylpropyl)-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-dichlorophenyl]-2-methylprop-2-enoic acid.

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

The canonical SMILES for (E)-3-[4-[[4-[3-(1-butoxy-2,2-dimethylpropyl)-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-dichlorophenyl]-2-methylprop-2-enoic acid is CCCCOC(c1cccc(-c2csc(NC(=O)c3cc(Cl)c(/C=C(\C)C(=O)O)c(Cl)c3)n2)c1F)C(C)(C)C.

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

The InChIKey is QRCPHZNEKBZVQI-FOWTUZBSSA-N. The full InChI is InChI=1S/C29H31Cl2FN2O4S/c1-6-7-11-38-25(29(3,4)5)19-10-8-9-18(24(19)32)23-15-39-28(33-23)34-26(35)17-13-21(30)20(22(31)14-17)12-16(2)27(36)37/h8-10,12-15,25H,6-7,11H2,1-5H3,(H,36,37)(H,33,34,35)/b16-12+.

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

(E)-3-[4-[[4-[3-(1-butoxy-2,2-dimethylpropyl)-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-dichlorophenyl]-2-methylprop-2-enoic acid has a molecular weight of 593.55 g/mol, XLogP of 8.90, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-[[4-[3-(1-butoxy-2,2-dimethylpropyl)-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-dichlorophenyl]-2-methylprop-2-enoic acid is sourced from PubChem (CID 23119064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).