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

C28H29Cl2FN2O4S — CID 23119209

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

(E)-3-[2,6-dichloro-4-[[4-[2-fluoro-3-(1-pentoxypropyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid (PubChem CID 23119209) has the molecular formula C28H29Cl2FN2O4S and a molecular weight of 579.52 g/mol. Its IUPAC name is (E)-3-[2,6-dichloro-4-[[4-[2-fluoro-3-(1-pentoxypropyl)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-pentoxypropyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid
• PubChem CID: 23119209
• Molecular Formula: C28H29Cl2FN2O4S
• Molecular Weight: 579.52 g/mol
• Exact Mass: 578.12
• IUPAC Name: (E)-3-[2,6-dichloro-4-[[4-[2-fluoro-3-(1-pentoxypropyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid
• SMILES: CCCCCOC(CC)c1cccc(-c2csc(NC(=O)c3cc(Cl)c(/C=C(\C)C(=O)O)c(Cl)c3)n2)c1F
• InChI: InChI=1S/C28H29Cl2FN2O4S/c1-4-6-7-11-37-24(5-2)19-10-8-9-18(25(19)31)23-15-38-28(32-23)33-26(34)17-13-21(29)20(22(30)14-17)12-16(3)27(35)36/h8-10,12-15,24H,4-7,11H2,1-3H3,(H,35,36)(H,32,33,34)/b16-12+
• InChIKey: DJZAZSHQGUJDEK-FOWTUZBSSA-N
• XLogP: 8.65
• TPSA: 88.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.52
LogP ≤ 5	8.65
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-[2,6-dichloro-4-[[4-[2-fluoro-3-(1-pentoxypropyl)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-pentoxypropyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid (CID 23119209) is (E)-3-[2,6-dichloro-4-[[4-[2-fluoro-3-(1-pentoxypropyl)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-pentoxypropyl)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-pentoxypropyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid is CCCCCOC(CC)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-pentoxypropyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid?

The InChIKey is DJZAZSHQGUJDEK-FOWTUZBSSA-N. The full InChI is InChI=1S/C28H29Cl2FN2O4S/c1-4-6-7-11-37-24(5-2)19-10-8-9-18(25(19)31)23-15-38-28(32-23)33-26(34)17-13-21(29)20(22(30)14-17)12-16(3)27(35)36/h8-10,12-15,24H,4-7,11H2,1-3H3,(H,35,36)(H,32,33,34)/b16-12+.

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

(E)-3-[2,6-dichloro-4-[[4-[2-fluoro-3-(1-pentoxypropyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid has a molecular weight of 579.52 g/mol, XLogP of 8.65, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[2,6-dichloro-4-[[4-[2-fluoro-3-(1-pentoxypropyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid is sourced from PubChem (CID 23119209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).