tert-butyl 4-[[5-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]amino]benzoate

C18H22N2O4S — CID 84820065

IUPACtert-butyl 4-[[5-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]amino]benzoate
SMILESCCOC(=O)Cc1cnc(Nc2ccc(C(=O)OC(C)(C)C)cc2)s1
InChIInChI=1S/C18H22N2O4S/c1-5-23-15(21)10-14-11-19-17(25-14)20-13-8-6-12(7-9-13)16(22)24-18(2,3)4/h6-9,11H,5,10H2,1-4H3,(H,19,20)
InChIKeyFUJJTHGMRCIBPV-UHFFFAOYSA-N
MW362.45 g/mol
LogP3.95
Rot. Bonds6

About tert-butyl 4-[[5-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]amino]benzoate

tert-butyl 4-[[5-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]amino]benzoate (PubChem CID 84820065) has the molecular formula C18H22N2O4S and a molecular weight of 362.45 g/mol. Its IUPAC name is tert-butyl 4-[[5-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]amino]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[[5-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]amino]benzoate
PubChem CID84820065
Molecular FormulaC18H22N2O4S
Molecular Weight362.45 g/mol
Exact Mass362.13
IUPAC Nametert-butyl 4-[[5-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]amino]benzoate
SMILESCCOC(=O)Cc1cnc(Nc2ccc(C(=O)OC(C)(C)C)cc2)s1
InChIInChI=1S/C18H22N2O4S/c1-5-23-15(21)10-14-11-19-17(25-14)20-13-8-6-12(7-9-13)16(22)24-18(2,3)4/h6-9,11H,5,10H2,1-4H3,(H,19,20)
InChIKeyFUJJTHGMRCIBPV-UHFFFAOYSA-N
XLogP3.95
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[5-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]amino]benzoate?
The IUPAC name of tert-butyl 4-[[5-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]amino]benzoate (CID 84820065) is tert-butyl 4-[[5-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]amino]benzoate.
What is the SMILES notation for tert-butyl 4-[[5-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]amino]benzoate?
The canonical SMILES for tert-butyl 4-[[5-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]amino]benzoate is CCOC(=O)Cc1cnc(Nc2ccc(C(=O)OC(C)(C)C)cc2)s1.
What is the InChIKey of tert-butyl 4-[[5-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]amino]benzoate?
The InChIKey is FUJJTHGMRCIBPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4S/c1-5-23-15(21)10-14-11-19-17(25-14)20-13-8-6-12(7-9-13)16(22)24-18(2,3)4/h6-9,11H,5,10H2,1-4H3,(H,19,20).
What are the key properties of tert-butyl 4-[[5-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]amino]benzoate?
tert-butyl 4-[[5-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]amino]benzoate has a molecular weight of 362.45 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[5-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]amino]benzoate is sourced from PubChem (CID 84820065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).