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

C23H21F3N2O5S2 — CID 10119067

IUPAC(E)-3-[4-[[2-[propan-2-yl(1,3-thiazol-2-ylsulfonyl)amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-enoic acid
SMILESCC(C)N(c1ccc(C(F)(F)F)cc1OCc1ccc(/C=C/C(=O)O)cc1)S(=O)(=O)c1nccs1
InChIInChI=1S/C23H21F3N2O5S2/c1-15(2)28(35(31,32)22-27-11-12-34-22)19-9-8-18(23(24,25)26)13-20(19)33-14-17-5-3-16(4-6-17)7-10-21(29)30/h3-13,15H,14H2,1-2H3,(H,29,30)/b10-7+
InChIKeyYCSPZDFCTABJSN-JXMROGBWSA-N
MW526.56 g/mol
LogP5.44
Rot. Bonds9

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

(E)-3-[4-[[2-[propan-2-yl(1,3-thiazol-2-ylsulfonyl)amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-enoic acid (PubChem CID 10119067) has the molecular formula C23H21F3N2O5S2 and a molecular weight of 526.56 g/mol. Its IUPAC name is (E)-3-[4-[[2-[propan-2-yl(1,3-thiazol-2-ylsulfonyl)amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[[2-[propan-2-yl(1,3-thiazol-2-ylsulfonyl)amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-enoic acid
PubChem CID10119067
Molecular FormulaC23H21F3N2O5S2
Molecular Weight526.56 g/mol
Exact Mass526.08
IUPAC Name(E)-3-[4-[[2-[propan-2-yl(1,3-thiazol-2-ylsulfonyl)amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-enoic acid
SMILESCC(C)N(c1ccc(C(F)(F)F)cc1OCc1ccc(/C=C/C(=O)O)cc1)S(=O)(=O)c1nccs1
InChIInChI=1S/C23H21F3N2O5S2/c1-15(2)28(35(31,32)22-27-11-12-34-22)19-9-8-18(23(24,25)26)13-20(19)33-14-17-5-3-16(4-6-17)7-10-21(29)30/h3-13,15H,14H2,1-2H3,(H,29,30)/b10-7+
InChIKeyYCSPZDFCTABJSN-JXMROGBWSA-N
XLogP5.44
TPSA96.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.56
LogP ≤ 55.44
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-[propan-2-yl(1,3-thiazol-2-ylsulfonyl)amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[[2-[propan-2-yl(1,3-thiazol-2-ylsulfonyl)amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-enoic acid (CID 10119067) is (E)-3-[4-[[2-[propan-2-yl(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-[propan-2-yl(1,3-thiazol-2-ylsulfonyl)amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[[2-[propan-2-yl(1,3-thiazol-2-ylsulfonyl)amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-enoic acid is CC(C)N(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-[propan-2-yl(1,3-thiazol-2-ylsulfonyl)amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-enoic acid?
The InChIKey is YCSPZDFCTABJSN-JXMROGBWSA-N. The full InChI is InChI=1S/C23H21F3N2O5S2/c1-15(2)28(35(31,32)22-27-11-12-34-22)19-9-8-18(23(24,25)26)13-20(19)33-14-17-5-3-16(4-6-17)7-10-21(29)30/h3-13,15H,14H2,1-2H3,(H,29,30)/b10-7+.
What are the key properties of (E)-3-[4-[[2-[propan-2-yl(1,3-thiazol-2-ylsulfonyl)amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-enoic acid?
(E)-3-[4-[[2-[propan-2-yl(1,3-thiazol-2-ylsulfonyl)amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-enoic acid has a molecular weight of 526.56 g/mol, XLogP of 5.44, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[2-[propan-2-yl(1,3-thiazol-2-ylsulfonyl)amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 10119067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).