ethyl 2-[4-[5-methyl-2-[4-pentoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]phenoxy]acetate

C26H29F3N2O4S — CID 58791244

IUPACethyl 2-[4-[5-methyl-2-[4-pentoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]phenoxy]acetate
SMILESCCCCCOc1ccc(Nc2nc(-c3ccc(OCC(=O)OCC)cc3)c(C)s2)cc1C(F)(F)F
InChIInChI=1S/C26H29F3N2O4S/c1-4-6-7-14-34-22-13-10-19(15-21(22)26(27,28)29)30-25-31-24(17(3)36-25)18-8-11-20(12-9-18)35-16-23(32)33-5-2/h8-13,15H,4-7,14,16H2,1-3H3,(H,30,31)
InChIKeyWASIXXMRFINIDC-UHFFFAOYSA-N
MW522.59 g/mol
LogP7.39
Rot. Bonds12

About ethyl 2-[4-[5-methyl-2-[4-pentoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]phenoxy]acetate

ethyl 2-[4-[5-methyl-2-[4-pentoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]phenoxy]acetate (PubChem CID 58791244) has the molecular formula C26H29F3N2O4S and a molecular weight of 522.59 g/mol. Its IUPAC name is ethyl 2-[4-[5-methyl-2-[4-pentoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[5-methyl-2-[4-pentoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]phenoxy]acetate
PubChem CID58791244
Molecular FormulaC26H29F3N2O4S
Molecular Weight522.59 g/mol
Exact Mass522.18
IUPAC Nameethyl 2-[4-[5-methyl-2-[4-pentoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]phenoxy]acetate
SMILESCCCCCOc1ccc(Nc2nc(-c3ccc(OCC(=O)OCC)cc3)c(C)s2)cc1C(F)(F)F
InChIInChI=1S/C26H29F3N2O4S/c1-4-6-7-14-34-22-13-10-19(15-21(22)26(27,28)29)30-25-31-24(17(3)36-25)18-8-11-20(12-9-18)35-16-23(32)33-5-2/h8-13,15H,4-7,14,16H2,1-3H3,(H,30,31)
InChIKeyWASIXXMRFINIDC-UHFFFAOYSA-N
XLogP7.39
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.59
LogP ≤ 57.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[5-methyl-2-[4-pentoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]phenoxy]acetate?
The IUPAC name of ethyl 2-[4-[5-methyl-2-[4-pentoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]phenoxy]acetate (CID 58791244) is ethyl 2-[4-[5-methyl-2-[4-pentoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-[5-methyl-2-[4-pentoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[4-[5-methyl-2-[4-pentoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]phenoxy]acetate is CCCCCOc1ccc(Nc2nc(-c3ccc(OCC(=O)OCC)cc3)c(C)s2)cc1C(F)(F)F.
What is the InChIKey of ethyl 2-[4-[5-methyl-2-[4-pentoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]phenoxy]acetate?
The InChIKey is WASIXXMRFINIDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N2O4S/c1-4-6-7-14-34-22-13-10-19(15-21(22)26(27,28)29)30-25-31-24(17(3)36-25)18-8-11-20(12-9-18)35-16-23(32)33-5-2/h8-13,15H,4-7,14,16H2,1-3H3,(H,30,31).
What are the key properties of ethyl 2-[4-[5-methyl-2-[4-pentoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]phenoxy]acetate?
ethyl 2-[4-[5-methyl-2-[4-pentoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]phenoxy]acetate has a molecular weight of 522.59 g/mol, XLogP of 7.39, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[5-methyl-2-[4-pentoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]phenoxy]acetate is sourced from PubChem (CID 58791244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).