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

C27H27Cl2FN2O4S — CID 23119169

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

(E)-3-[2,6-dichloro-4-[[4-[2-fluoro-3-(1-methoxyhexyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid (PubChem CID 23119169) has the molecular formula C27H27Cl2FN2O4S and a molecular weight of 565.49 g/mol. Its IUPAC name is (E)-3-[2,6-dichloro-4-[[4-[2-fluoro-3-(1-methoxyhexyl)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-methoxyhexyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid
• PubChem CID: 23119169
• Molecular Formula: C27H27Cl2FN2O4S
• Molecular Weight: 565.49 g/mol
• Exact Mass: 564.11
• IUPAC Name: (E)-3-[2,6-dichloro-4-[[4-[2-fluoro-3-(1-methoxyhexyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid
• SMILES: CCCCCC(OC)c1cccc(-c2csc(NC(=O)c3cc(Cl)c(/C=C(\C)C(=O)O)c(Cl)c3)n2)c1F
• InChI: InChI=1S/C27H27Cl2FN2O4S/c1-4-5-6-10-23(36-3)18-9-7-8-17(24(18)30)22-14-37-27(31-22)32-25(33)16-12-20(28)19(21(29)13-16)11-15(2)26(34)35/h7-9,11-14,23H,4-6,10H2,1-3H3,(H,34,35)(H,31,32,33)/b15-11+
• InChIKey: KSXYOLZQPVFYSM-RVDMUPIBSA-N
• XLogP: 8.26
• TPSA: 88.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.49
LogP ≤ 5	8.26
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-methoxyhexyl)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-methoxyhexyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid (CID 23119169) is (E)-3-[2,6-dichloro-4-[[4-[2-fluoro-3-(1-methoxyhexyl)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-methoxyhexyl)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-methoxyhexyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid is CCCCCC(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-methoxyhexyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid?

The InChIKey is KSXYOLZQPVFYSM-RVDMUPIBSA-N. The full InChI is InChI=1S/C27H27Cl2FN2O4S/c1-4-5-6-10-23(36-3)18-9-7-8-17(24(18)30)22-14-37-27(31-22)32-25(33)16-12-20(28)19(21(29)13-16)11-15(2)26(34)35/h7-9,11-14,23H,4-6,10H2,1-3H3,(H,34,35)(H,31,32,33)/b15-11+.

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

(E)-3-[2,6-dichloro-4-[[4-[2-fluoro-3-(1-methoxyhexyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid has a molecular weight of 565.49 g/mol, XLogP of 8.26, 11 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-methoxyhexyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid is sourced from PubChem (CID 23119169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).