(E)-3-[4-[[2-[2-methylpropyl(1,3-thiazol-2-ylsulfonyl)amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-enoic acid

C24H23F3N2O5S2 — CID 10230612

About (E)-3-[4-[[2-[2-methylpropyl(1,3-thiazol-2-ylsulfonyl)amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-enoic acid

(E)-3-[4-[[2-[2-methylpropyl(1,3-thiazol-2-ylsulfonyl)amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-enoic acid (PubChem CID 10230612) has the molecular formula C24H23F3N2O5S2 and a molecular weight of 540.59 g/mol. Its IUPAC name is (E)-3-[4-[[2-[2-methylpropyl(1,3-thiazol-2-ylsulfonyl)amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[4-[[2-[2-methylpropyl(1,3-thiazol-2-ylsulfonyl)amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-enoic acid
• PubChem CID: 10230612
• Molecular Formula: C24H23F3N2O5S2
• Molecular Weight: 540.59 g/mol
• Exact Mass: 540.10
• IUPAC Name: (E)-3-[4-[[2-[2-methylpropyl(1,3-thiazol-2-ylsulfonyl)amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-enoic acid
• SMILES: CC(C)CN(c1ccc(C(F)(F)F)cc1OCc1ccc(/C=C/C(=O)O)cc1)S(=O)(=O)c1nccs1
• InChI: InChI=1S/C24H23F3N2O5S2/c1-16(2)14-29(36(32,33)23-28-11-12-35-23)20-9-8-19(24(25,26)27)13-21(20)34-15-18-5-3-17(4-6-18)7-10-22(30)31/h3-13,16H,14-15H2,1-2H3,(H,30,31)/b10-7+
• InChIKey: MHSMCCJZDRVYJK-JXMROGBWSA-N
• XLogP: 5.69
• TPSA: 96.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.59
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[2-[2-methylpropyl(1,3-thiazol-2-ylsulfonyl)amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-enoic acid?

The IUPAC name of (E)-3-[4-[[2-[2-methylpropyl(1,3-thiazol-2-ylsulfonyl)amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-enoic acid (CID 10230612) is (E)-3-[4-[[2-[2-methylpropyl(1,3-thiazol-2-ylsulfonyl)amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-enoic acid.

What is the SMILES notation for (E)-3-[4-[[2-[2-methylpropyl(1,3-thiazol-2-ylsulfonyl)amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-enoic acid?

The canonical SMILES for (E)-3-[4-[[2-[2-methylpropyl(1,3-thiazol-2-ylsulfonyl)amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-enoic acid is CC(C)CN(c1ccc(C(F)(F)F)cc1OCc1ccc(/C=C/C(=O)O)cc1)S(=O)(=O)c1nccs1.

What is the InChIKey of (E)-3-[4-[[2-[2-methylpropyl(1,3-thiazol-2-ylsulfonyl)amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-enoic acid?

The InChIKey is MHSMCCJZDRVYJK-JXMROGBWSA-N. The full InChI is InChI=1S/C24H23F3N2O5S2/c1-16(2)14-29(36(32,33)23-28-11-12-35-23)20-9-8-19(24(25,26)27)13-21(20)34-15-18-5-3-17(4-6-18)7-10-22(30)31/h3-13,16H,14-15H2,1-2H3,(H,30,31)/b10-7+.

What are the key properties of (E)-3-[4-[[2-[2-methylpropyl(1,3-thiazol-2-ylsulfonyl)amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-enoic acid?

(E)-3-[4-[[2-[2-methylpropyl(1,3-thiazol-2-ylsulfonyl)amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-enoic acid has a molecular weight of 540.59 g/mol, XLogP of 5.69, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-[[2-[2-methylpropyl(1,3-thiazol-2-ylsulfonyl)amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 10230612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).