3-(1,3-benzothiazol-2-yl)-4-[3-ethoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]but-3-enoic acid

C28H23F3N2O5S — CID 4851599

IUPAC3-(1,3-benzothiazol-2-yl)-4-[3-ethoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]but-3-enoic acid
SMILESCCOc1cc(C=C(CC(=O)O)c2nc3ccccc3s2)ccc1OCC(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C28H23F3N2O5S/c1-2-37-23-13-17(12-18(14-26(35)36)27-33-21-8-3-4-9-24(21)39-27)10-11-22(23)38-16-25(34)32-20-7-5-6-19(15-20)28(29,30)31/h3-13,15H,2,14,16H2,1H3,(H,32,34)(H,35,36)
InChIKeyFTUFGIOYWZYKAZ-UHFFFAOYSA-N
MW556.56 g/mol
LogP6.75
Rot. Bonds10

About 3-(1,3-benzothiazol-2-yl)-4-[3-ethoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]but-3-enoic acid

3-(1,3-benzothiazol-2-yl)-4-[3-ethoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]but-3-enoic acid (PubChem CID 4851599) has the molecular formula C28H23F3N2O5S and a molecular weight of 556.56 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-4-[3-ethoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]but-3-enoic acid.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-4-[3-ethoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]but-3-enoic acid
PubChem CID4851599
Molecular FormulaC28H23F3N2O5S
Molecular Weight556.56 g/mol
Exact Mass556.13
IUPAC Name3-(1,3-benzothiazol-2-yl)-4-[3-ethoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]but-3-enoic acid
SMILESCCOc1cc(C=C(CC(=O)O)c2nc3ccccc3s2)ccc1OCC(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C28H23F3N2O5S/c1-2-37-23-13-17(12-18(14-26(35)36)27-33-21-8-3-4-9-24(21)39-27)10-11-22(23)38-16-25(34)32-20-7-5-6-19(15-20)28(29,30)31/h3-13,15H,2,14,16H2,1H3,(H,32,34)(H,35,36)
InChIKeyFTUFGIOYWZYKAZ-UHFFFAOYSA-N
XLogP6.75
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.56
LogP ≤ 56.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-ethoxy-4-[(E)-ethoxyiminomethyl]phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 24542208
3-(1,3-benzothiazol-2-yl)-4-(3-chloro-5-ethoxy-4-hydroxyphenyl)but-3-enoic acid
CID 4820166
2-cyano-3-[3-ethoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 3504215
2-[2-ethoxy-4-(hydroxymethyl)phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2986175
2-[4-[2-cyano-2-(4-fluorophenyl)sulfonylethenyl]-2-ethoxyphenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 4319890
2-[2-ethoxy-4-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]phenoxy]-N-phenylacetamide
CID 126286007
4-(4-acetamidophenyl)-3-(1,3-benzothiazol-2-yl)but-3-enoic acid
CID 4788989
(E)-4-(1,3-benzothiazol-2-yl)-5-(3-ethoxy-4-methoxyphenyl)pent-4-enoate
CID 7991436
N'-[(Z)-[3-ethoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(4-fluorophenyl)oxamide
CID 126162208
2-(2-ethoxy-4-formylphenoxy)-N-phenylacetamide
CID 844203
2-[4-[(Z)-[1-(4-chlorophenyl)-5-oxo-3-phenylpyrazol-4-ylidene]methyl]-2-ethoxyphenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 19580237
2-[4-(hydroxyiminomethyl)-2-methoxyphenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 57365585

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-4-[3-ethoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]but-3-enoic acid?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-4-[3-ethoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]but-3-enoic acid (CID 4851599) is 3-(1,3-benzothiazol-2-yl)-4-[3-ethoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]but-3-enoic acid.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-4-[3-ethoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]but-3-enoic acid?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-4-[3-ethoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]but-3-enoic acid is CCOc1cc(C=C(CC(=O)O)c2nc3ccccc3s2)ccc1OCC(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-4-[3-ethoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]but-3-enoic acid?
The InChIKey is FTUFGIOYWZYKAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F3N2O5S/c1-2-37-23-13-17(12-18(14-26(35)36)27-33-21-8-3-4-9-24(21)39-27)10-11-22(23)38-16-25(34)32-20-7-5-6-19(15-20)28(29,30)31/h3-13,15H,2,14,16H2,1H3,(H,32,34)(H,35,36).
What are the key properties of 3-(1,3-benzothiazol-2-yl)-4-[3-ethoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]but-3-enoic acid?
3-(1,3-benzothiazol-2-yl)-4-[3-ethoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]but-3-enoic acid has a molecular weight of 556.56 g/mol, XLogP of 6.75, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-4-[3-ethoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]but-3-enoic acid is sourced from PubChem (CID 4851599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).