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

C25H25F3N2O5S2 — CID 10144088

IUPAC(E)-3-[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)cc2)n1
InChIInChI=1S/C25H25F3N2O5S2/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/h4-12,15-16H,13-14H2,1-3H3,(H,31,32)/b11-8+
InChIKeySLHKHBZSGXVQFX-DHZHZOJOSA-N
MW554.61 g/mol
LogP6.00
Rot. Bonds10

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

(E)-3-[4-[[2-[2-methylpropyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-enoic acid (PubChem CID 10144088) has the molecular formula C25H25F3N2O5S2 and a molecular weight of 554.61 g/mol. Its IUPAC name is (E)-3-[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-[4-[[2-[2-methylpropyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-enoic acid
PubChem CID10144088
Molecular FormulaC25H25F3N2O5S2
Molecular Weight554.61 g/mol
Exact Mass554.12
IUPAC Name(E)-3-[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)cc2)n1
InChIInChI=1S/C25H25F3N2O5S2/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/h4-12,15-16H,13-14H2,1-3H3,(H,31,32)/b11-8+
InChIKeySLHKHBZSGXVQFX-DHZHZOJOSA-N
XLogP6.00
TPSA96.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.61
LogP ≤ 56.00
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-[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-[4-[[2-[2-methylpropyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-enoic acid (CID 10144088) is (E)-3-[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-[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-[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)cc2)n1.
What is the InChIKey of (E)-3-[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 SLHKHBZSGXVQFX-DHZHZOJOSA-N. The full InChI is InChI=1S/C25H25F3N2O5S2/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/h4-12,15-16H,13-14H2,1-3H3,(H,31,32)/b11-8+.
What are the key properties of (E)-3-[4-[[2-[2-methylpropyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-enoic acid?
(E)-3-[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 554.61 g/mol, XLogP of 6.00, 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-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 10144088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).