(E)-3-[4-[[2-[2-methylprop-2-enyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-enoic acid

C25H23F3N2O5S2 — CID 23106434

About (E)-3-[4-[[2-[2-methylprop-2-enyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-enoic acid

(E)-3-[4-[[2-[2-methylprop-2-enyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-enoic acid (PubChem CID 23106434) has the molecular formula C25H23F3N2O5S2 and a molecular weight of 552.60 g/mol. Its IUPAC name is (E)-3-[4-[[2-[2-methylprop-2-enyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[4-[[2-[2-methylprop-2-enyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-enoic acid
• PubChem CID: 23106434
• Molecular Formula: C25H23F3N2O5S2
• Molecular Weight: 552.60 g/mol
• Exact Mass: 552.10
• IUPAC Name: (E)-3-[4-[[2-[2-methylprop-2-enyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-enoic acid
• SMILES: C=C(C)CN(c1ccc(C(F)(F)F)cc1OCc1ccc(/C=C/C(=O)O)cc1)S(=O)(=O)c1nc(C)cs1
• InChI: InChI=1S/C25H23F3N2O5S2/c1-16(2)13-30(37(33,34)24-29-17(3)15-36-24)21-10-9-20(25(26,27)28)12-22(21)35-14-19-6-4-18(5-7-19)8-11-23(31)32/h4-12,15H,1,13-14H2,2-3H3,(H,31,32)/b11-8+
• InChIKey: YGSBHCMTJWLIDY-DHZHZOJOSA-N
• XLogP: 5.92
• TPSA: 96.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.60
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (E)-3-[4-[[2-[2-methylprop-2-enyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-enoic acid (CID 23106434) is (E)-3-[4-[[2-[2-methylprop-2-enyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-enoic acid.

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

The canonical SMILES for (E)-3-[4-[[2-[2-methylprop-2-enyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-enoic acid is C=C(C)CN(c1ccc(C(F)(F)F)cc1OCc1ccc(/C=C/C(=O)O)cc1)S(=O)(=O)c1nc(C)cs1.

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

The InChIKey is YGSBHCMTJWLIDY-DHZHZOJOSA-N. The full InChI is InChI=1S/C25H23F3N2O5S2/c1-16(2)13-30(37(33,34)24-29-17(3)15-36-24)21-10-9-20(25(26,27)28)12-22(21)35-14-19-6-4-18(5-7-19)8-11-23(31)32/h4-12,15H,1,13-14H2,2-3H3,(H,31,32)/b11-8+.

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

(E)-3-[4-[[2-[2-methylprop-2-enyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-enoic acid has a molecular weight of 552.60 g/mol, XLogP of 5.92, 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-methylprop-2-enyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 23106434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).