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

C25H24ClF3N2O5S2 — CID 23106372

IUPAC(E)-3-[3-chloro-4-[[2-[2-methylpropyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-enoic acid
SMILESCc1csc(S(=O)(=O)N(CC(C)C)c2ccc(C(F)(F)F)cc2OCc2ccc(/C=C/C(=O)O)cc2Cl)n1
InChIInChI=1S/C25H24ClF3N2O5S2/c1-15(2)12-31(38(34,35)24-30-16(3)14-37-24)21-8-7-19(25(27,28)29)11-22(21)36-13-18-6-4-17(10-20(18)26)5-9-23(32)33/h4-11,14-15H,12-13H2,1-3H3,(H,32,33)/b9-5+
InChIKeyWMBUYETUKIDMGI-WEVVVXLNSA-N
MW589.06 g/mol
LogP6.65
Rot. Bonds10

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

(E)-3-[3-chloro-4-[[2-[2-methylpropyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-enoic acid (PubChem CID 23106372) has the molecular formula C25H24ClF3N2O5S2 and a molecular weight of 589.06 g/mol. Its IUPAC name is (E)-3-[3-chloro-4-[[2-[2-methylpropyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-chloro-4-[[2-[2-methylpropyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-enoic acid
PubChem CID23106372
Molecular FormulaC25H24ClF3N2O5S2
Molecular Weight589.06 g/mol
Exact Mass588.08
IUPAC Name(E)-3-[3-chloro-4-[[2-[2-methylpropyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-enoic acid
SMILESCc1csc(S(=O)(=O)N(CC(C)C)c2ccc(C(F)(F)F)cc2OCc2ccc(/C=C/C(=O)O)cc2Cl)n1
InChIInChI=1S/C25H24ClF3N2O5S2/c1-15(2)12-31(38(34,35)24-30-16(3)14-37-24)21-8-7-19(25(27,28)29)11-22(21)36-13-18-6-4-17(10-20(18)26)5-9-23(32)33/h4-11,14-15H,12-13H2,1-3H3,(H,32,33)/b9-5+
InChIKeyWMBUYETUKIDMGI-WEVVVXLNSA-N
XLogP6.65
TPSA96.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.06
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-chloro-4-[[2-[2-methylpropyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-chloro-4-[[2-[2-methylpropyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-enoic acid (CID 23106372) is (E)-3-[3-chloro-4-[[2-[2-methylpropyl-[(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-[3-chloro-4-[[2-[2-methylpropyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-chloro-4-[[2-[2-methylpropyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-enoic acid is Cc1csc(S(=O)(=O)N(CC(C)C)c2ccc(C(F)(F)F)cc2OCc2ccc(/C=C/C(=O)O)cc2Cl)n1.
What is the InChIKey of (E)-3-[3-chloro-4-[[2-[2-methylpropyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-enoic acid?
The InChIKey is WMBUYETUKIDMGI-WEVVVXLNSA-N. The full InChI is InChI=1S/C25H24ClF3N2O5S2/c1-15(2)12-31(38(34,35)24-30-16(3)14-37-24)21-8-7-19(25(27,28)29)11-22(21)36-13-18-6-4-17(10-20(18)26)5-9-23(32)33/h4-11,14-15H,12-13H2,1-3H3,(H,32,33)/b9-5+.
What are the key properties of (E)-3-[3-chloro-4-[[2-[2-methylpropyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-enoic acid?
(E)-3-[3-chloro-4-[[2-[2-methylpropyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-enoic acid has a molecular weight of 589.06 g/mol, XLogP of 6.65, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-chloro-4-[[2-[2-methylpropyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 23106372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).