ethyl 2-[2-(N-ethylsulfonylanilino)-4-(3-fluorophenyl)-1,3-thiazol-5-yl]acetate

C21H21FN2O4S2 — CID 69402670

IUPACethyl 2-[2-(N-ethylsulfonylanilino)-4-(3-fluorophenyl)-1,3-thiazol-5-yl]acetate
SMILESCCOC(=O)Cc1sc(N(c2ccccc2)S(=O)(=O)CC)nc1-c1cccc(F)c1
InChIInChI=1S/C21H21FN2O4S2/c1-3-28-19(25)14-18-20(15-9-8-10-16(22)13-15)23-21(29-18)24(30(26,27)4-2)17-11-6-5-7-12-17/h5-13H,3-4,14H2,1-2H3
InChIKeyGHGDUFFCLIGGOX-UHFFFAOYSA-N
MW448.54 g/mol
LogP4.54
Rot. Bonds8

About ethyl 2-[2-(N-ethylsulfonylanilino)-4-(3-fluorophenyl)-1,3-thiazol-5-yl]acetate

ethyl 2-[2-(N-ethylsulfonylanilino)-4-(3-fluorophenyl)-1,3-thiazol-5-yl]acetate (PubChem CID 69402670) has the molecular formula C21H21FN2O4S2 and a molecular weight of 448.54 g/mol. Its IUPAC name is ethyl 2-[2-(N-ethylsulfonylanilino)-4-(3-fluorophenyl)-1,3-thiazol-5-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(N-ethylsulfonylanilino)-4-(3-fluorophenyl)-1,3-thiazol-5-yl]acetate
PubChem CID69402670
Molecular FormulaC21H21FN2O4S2
Molecular Weight448.54 g/mol
Exact Mass448.09
IUPAC Nameethyl 2-[2-(N-ethylsulfonylanilino)-4-(3-fluorophenyl)-1,3-thiazol-5-yl]acetate
SMILESCCOC(=O)Cc1sc(N(c2ccccc2)S(=O)(=O)CC)nc1-c1cccc(F)c1
InChIInChI=1S/C21H21FN2O4S2/c1-3-28-19(25)14-18-20(15-9-8-10-16(22)13-15)23-21(29-18)24(30(26,27)4-2)17-11-6-5-7-12-17/h5-13H,3-4,14H2,1-2H3
InChIKeyGHGDUFFCLIGGOX-UHFFFAOYSA-N
XLogP4.54
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(N-ethylsulfonylanilino)-4-(3-fluorophenyl)-1,3-thiazol-5-yl]acetate?
The IUPAC name of ethyl 2-[2-(N-ethylsulfonylanilino)-4-(3-fluorophenyl)-1,3-thiazol-5-yl]acetate (CID 69402670) is ethyl 2-[2-(N-ethylsulfonylanilino)-4-(3-fluorophenyl)-1,3-thiazol-5-yl]acetate.
What is the SMILES notation for ethyl 2-[2-(N-ethylsulfonylanilino)-4-(3-fluorophenyl)-1,3-thiazol-5-yl]acetate?
The canonical SMILES for ethyl 2-[2-(N-ethylsulfonylanilino)-4-(3-fluorophenyl)-1,3-thiazol-5-yl]acetate is CCOC(=O)Cc1sc(N(c2ccccc2)S(=O)(=O)CC)nc1-c1cccc(F)c1.
What is the InChIKey of ethyl 2-[2-(N-ethylsulfonylanilino)-4-(3-fluorophenyl)-1,3-thiazol-5-yl]acetate?
The InChIKey is GHGDUFFCLIGGOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O4S2/c1-3-28-19(25)14-18-20(15-9-8-10-16(22)13-15)23-21(29-18)24(30(26,27)4-2)17-11-6-5-7-12-17/h5-13H,3-4,14H2,1-2H3.
What are the key properties of ethyl 2-[2-(N-ethylsulfonylanilino)-4-(3-fluorophenyl)-1,3-thiazol-5-yl]acetate?
ethyl 2-[2-(N-ethylsulfonylanilino)-4-(3-fluorophenyl)-1,3-thiazol-5-yl]acetate has a molecular weight of 448.54 g/mol, XLogP of 4.54, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(N-ethylsulfonylanilino)-4-(3-fluorophenyl)-1,3-thiazol-5-yl]acetate is sourced from PubChem (CID 69402670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).