(E)-3-[2,6-dichloro-4-[[4-[2-fluoro-3-(1-methoxy-4-pentoxybutyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid

C30H33Cl2FN2O5S — CID 23119350

About (E)-3-[2,6-dichloro-4-[[4-[2-fluoro-3-(1-methoxy-4-pentoxybutyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid

(E)-3-[2,6-dichloro-4-[[4-[2-fluoro-3-(1-methoxy-4-pentoxybutyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid (PubChem CID 23119350) has the molecular formula C30H33Cl2FN2O5S and a molecular weight of 623.57 g/mol. Its IUPAC name is (E)-3-[2,6-dichloro-4-[[4-[2-fluoro-3-(1-methoxy-4-pentoxybutyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[2,6-dichloro-4-[[4-[2-fluoro-3-(1-methoxy-4-pentoxybutyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid
• PubChem CID: 23119350
• Molecular Formula: C30H33Cl2FN2O5S
• Molecular Weight: 623.57 g/mol
• Exact Mass: 622.15
• IUPAC Name: (E)-3-[2,6-dichloro-4-[[4-[2-fluoro-3-(1-methoxy-4-pentoxybutyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid
• SMILES: CCCCCOCCCC(OC)c1cccc(-c2csc(NC(=O)c3cc(Cl)c(/C=C(\C)C(=O)O)c(Cl)c3)n2)c1F
• InChI: InChI=1S/C30H33Cl2FN2O5S/c1-4-5-6-12-40-13-8-11-26(39-3)21-10-7-9-20(27(21)33)25-17-41-30(34-25)35-28(36)19-15-23(31)22(24(32)16-19)14-18(2)29(37)38/h7,9-10,14-17,26H,4-6,8,11-13H2,1-3H3,(H,37,38)(H,34,35,36)/b18-14+
• InChIKey: DQGQKSCRPPXTQM-NBVRZTHBSA-N
• XLogP: 8.67
• TPSA: 97.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.57
LogP ≤ 5	8.67
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 (E)-3-[2,6-dichloro-4-[[4-[2-fluoro-3-(1-methoxy-4-pentoxybutyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid?

The IUPAC name of (E)-3-[2,6-dichloro-4-[[4-[2-fluoro-3-(1-methoxy-4-pentoxybutyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid (CID 23119350) is (E)-3-[2,6-dichloro-4-[[4-[2-fluoro-3-(1-methoxy-4-pentoxybutyl)phenyl]-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-[2-fluoro-3-(1-methoxy-4-pentoxybutyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid?

The canonical SMILES for (E)-3-[2,6-dichloro-4-[[4-[2-fluoro-3-(1-methoxy-4-pentoxybutyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid is CCCCCOCCCC(OC)c1cccc(-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-[2-fluoro-3-(1-methoxy-4-pentoxybutyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid?

The InChIKey is DQGQKSCRPPXTQM-NBVRZTHBSA-N. The full InChI is InChI=1S/C30H33Cl2FN2O5S/c1-4-5-6-12-40-13-8-11-26(39-3)21-10-7-9-20(27(21)33)25-17-41-30(34-25)35-28(36)19-15-23(31)22(24(32)16-19)14-18(2)29(37)38/h7,9-10,14-17,26H,4-6,8,11-13H2,1-3H3,(H,37,38)(H,34,35,36)/b18-14+.

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

(E)-3-[2,6-dichloro-4-[[4-[2-fluoro-3-(1-methoxy-4-pentoxybutyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid has a molecular weight of 623.57 g/mol, XLogP of 8.67, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[2,6-dichloro-4-[[4-[2-fluoro-3-(1-methoxy-4-pentoxybutyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid is sourced from PubChem (CID 23119350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).