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

C26H27F3N2O5S2 — CID 23106456

IUPAC(E)-3-[3-methyl-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)cc2C)n1
InChIInChI=1S/C26H27F3N2O5S2/c1-16(2)13-31(38(34,35)25-30-18(4)15-37-25)22-9-8-21(26(27,28)29)12-23(22)36-14-20-7-5-19(11-17(20)3)6-10-24(32)33/h5-12,15-16H,13-14H2,1-4H3,(H,32,33)/b10-6+
InChIKeyVBPYYHZBHWQNKY-UXBLZVDNSA-N
MW568.64 g/mol
LogP6.31
Rot. Bonds10

About (E)-3-[3-methyl-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-methyl-4-[[2-[2-methylpropyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-enoic acid (PubChem CID 23106456) has the molecular formula C26H27F3N2O5S2 and a molecular weight of 568.64 g/mol. Its IUPAC name is (E)-3-[3-methyl-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-methyl-4-[[2-[2-methylpropyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-enoic acid
PubChem CID23106456
Molecular FormulaC26H27F3N2O5S2
Molecular Weight568.64 g/mol
Exact Mass568.13
IUPAC Name(E)-3-[3-methyl-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)cc2C)n1
InChIInChI=1S/C26H27F3N2O5S2/c1-16(2)13-31(38(34,35)25-30-18(4)15-37-25)22-9-8-21(26(27,28)29)12-23(22)36-14-20-7-5-19(11-17(20)3)6-10-24(32)33/h5-12,15-16H,13-14H2,1-4H3,(H,32,33)/b10-6+
InChIKeyVBPYYHZBHWQNKY-UXBLZVDNSA-N
XLogP6.31
TPSA96.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.64
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-methyl-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-methyl-4-[[2-[2-methylpropyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-enoic acid (CID 23106456) is (E)-3-[3-methyl-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-methyl-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-methyl-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)cc2C)n1.
What is the InChIKey of (E)-3-[3-methyl-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 VBPYYHZBHWQNKY-UXBLZVDNSA-N. The full InChI is InChI=1S/C26H27F3N2O5S2/c1-16(2)13-31(38(34,35)25-30-18(4)15-37-25)22-9-8-21(26(27,28)29)12-23(22)36-14-20-7-5-19(11-17(20)3)6-10-24(32)33/h5-12,15-16H,13-14H2,1-4H3,(H,32,33)/b10-6+.
What are the key properties of (E)-3-[3-methyl-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-methyl-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 568.64 g/mol, XLogP of 6.31, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-methyl-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 23106456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).