disodium;(E)-3-[2,6-dichloro-4-[4-[2-fluoro-3-(3-propoxypropyl)phenyl]-1,3-thiazole-2-carbonyl]phenyl]-2-methylprop-2-enoic acid;hydride

C26H26Cl2FNNa2O4S — CID 173135056

About disodium;(E)-3-[2,6-dichloro-4-[4-[2-fluoro-3-(3-propoxypropyl)phenyl]-1,3-thiazole-2-carbonyl]phenyl]-2-methylprop-2-enoic acid;hydride

disodium;(E)-3-[2,6-dichloro-4-[4-[2-fluoro-3-(3-propoxypropyl)phenyl]-1,3-thiazole-2-carbonyl]phenyl]-2-methylprop-2-enoic acid;hydride (PubChem CID 173135056) has the molecular formula C26H26Cl2FNNa2O4S and a molecular weight of 584.45 g/mol. Its IUPAC name is disodium;(E)-3-[2,6-dichloro-4-[4-[2-fluoro-3-(3-propoxypropyl)phenyl]-1,3-thiazole-2-carbonyl]phenyl]-2-methylprop-2-enoic acid;hydride.

Molecular Properties

• Compound Name: disodium;(E)-3-[2,6-dichloro-4-[4-[2-fluoro-3-(3-propoxypropyl)phenyl]-1,3-thiazole-2-carbonyl]phenyl]-2-methylprop-2-enoic acid;hydride
• PubChem CID: 173135056
• Molecular Formula: C26H26Cl2FNNa2O4S
• Molecular Weight: 584.45 g/mol
• Exact Mass: 583.07
• IUPAC Name: disodium;(E)-3-[2,6-dichloro-4-[4-[2-fluoro-3-(3-propoxypropyl)phenyl]-1,3-thiazole-2-carbonyl]phenyl]-2-methylprop-2-enoic acid;hydride
• SMILES: CCCOCCCc1cccc(-c2csc(C(=O)c3cc(Cl)c(/C=C(\C)C(=O)O)c(Cl)c3)n2)c1F.[H-].[H-].[Na+].[Na+]
• InChI: InChI=1S/C26H24Cl2FNO4S.2Na.2H/c1-3-9-34-10-5-7-16-6-4-8-18(23(16)29)22-14-35-25(30-22)24(31)17-12-20(27)19(21(28)13-17)11-15(2)26(32)33;;;;/h4,6,8,11-14H,3,5,7,9-10H2,1-2H3,(H,32,33);;;;/q;2*+1;2*-1/b15-11+
• InChIKey: HVCXEJKBPYNFLZ-KJSXAQCBSA-N
• XLogP: 1.57
• TPSA: 76.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.45
LogP ≤ 5	1.57
H-Bond Donors ≤ 5	1
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 disodium;(E)-3-[2,6-dichloro-4-[4-[2-fluoro-3-(3-propoxypropyl)phenyl]-1,3-thiazole-2-carbonyl]phenyl]-2-methylprop-2-enoic acid;hydride?

The IUPAC name of disodium;(E)-3-[2,6-dichloro-4-[4-[2-fluoro-3-(3-propoxypropyl)phenyl]-1,3-thiazole-2-carbonyl]phenyl]-2-methylprop-2-enoic acid;hydride (CID 173135056) is disodium;(E)-3-[2,6-dichloro-4-[4-[2-fluoro-3-(3-propoxypropyl)phenyl]-1,3-thiazole-2-carbonyl]phenyl]-2-methylprop-2-enoic acid;hydride.

What is the SMILES notation for disodium;(E)-3-[2,6-dichloro-4-[4-[2-fluoro-3-(3-propoxypropyl)phenyl]-1,3-thiazole-2-carbonyl]phenyl]-2-methylprop-2-enoic acid;hydride?

The canonical SMILES for disodium;(E)-3-[2,6-dichloro-4-[4-[2-fluoro-3-(3-propoxypropyl)phenyl]-1,3-thiazole-2-carbonyl]phenyl]-2-methylprop-2-enoic acid;hydride is CCCOCCCc1cccc(-c2csc(C(=O)c3cc(Cl)c(/C=C(\C)C(=O)O)c(Cl)c3)n2)c1F.[H-].[H-].[Na+].[Na+].

What is the InChIKey of disodium;(E)-3-[2,6-dichloro-4-[4-[2-fluoro-3-(3-propoxypropyl)phenyl]-1,3-thiazole-2-carbonyl]phenyl]-2-methylprop-2-enoic acid;hydride?

The InChIKey is HVCXEJKBPYNFLZ-KJSXAQCBSA-N. The full InChI is InChI=1S/C26H24Cl2FNO4S.2Na.2H/c1-3-9-34-10-5-7-16-6-4-8-18(23(16)29)22-14-35-25(30-22)24(31)17-12-20(27)19(21(28)13-17)11-15(2)26(32)33;;;;/h4,6,8,11-14H,3,5,7,9-10H2,1-2H3,(H,32,33);;;;/q;2*+1;2*-1/b15-11+;;;;.

What are the key properties of disodium;(E)-3-[2,6-dichloro-4-[4-[2-fluoro-3-(3-propoxypropyl)phenyl]-1,3-thiazole-2-carbonyl]phenyl]-2-methylprop-2-enoic acid;hydride?

disodium;(E)-3-[2,6-dichloro-4-[4-[2-fluoro-3-(3-propoxypropyl)phenyl]-1,3-thiazole-2-carbonyl]phenyl]-2-methylprop-2-enoic acid;hydride has a molecular weight of 584.45 g/mol, XLogP of 1.57, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;(E)-3-[2,6-dichloro-4-[4-[2-fluoro-3-(3-propoxypropyl)phenyl]-1,3-thiazole-2-carbonyl]phenyl]-2-methylprop-2-enoic acid;hydride is sourced from PubChem (CID 173135056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).