ethyl 2-[4-(8-tert-butylsulfanylquinolin-3-yl)-4-oxobutyl]-1,3-thiazole-4-carboxylate

C23H26N2O3S2 — CID 126617862

IUPACethyl 2-[4-(8-tert-butylsulfanylquinolin-3-yl)-4-oxobutyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(CCCC(=O)c2cnc3c(SC(C)(C)C)cccc3c2)n1
InChIInChI=1S/C23H26N2O3S2/c1-5-28-22(27)17-14-29-20(25-17)11-7-9-18(26)16-12-15-8-6-10-19(21(15)24-13-16)30-23(2,3)4/h6,8,10,12-14H,5,7,9,11H2,1-4H3
InChIKeyZYBADSWVNDFEHY-UHFFFAOYSA-N
MW442.61 g/mol
LogP5.96
Rot. Bonds8

About ethyl 2-[4-(8-tert-butylsulfanylquinolin-3-yl)-4-oxobutyl]-1,3-thiazole-4-carboxylate

ethyl 2-[4-(8-tert-butylsulfanylquinolin-3-yl)-4-oxobutyl]-1,3-thiazole-4-carboxylate (PubChem CID 126617862) has the molecular formula C23H26N2O3S2 and a molecular weight of 442.61 g/mol. Its IUPAC name is ethyl 2-[4-(8-tert-butylsulfanylquinolin-3-yl)-4-oxobutyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-(8-tert-butylsulfanylquinolin-3-yl)-4-oxobutyl]-1,3-thiazole-4-carboxylate
PubChem CID126617862
Molecular FormulaC23H26N2O3S2
Molecular Weight442.61 g/mol
Exact Mass442.14
IUPAC Nameethyl 2-[4-(8-tert-butylsulfanylquinolin-3-yl)-4-oxobutyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(CCCC(=O)c2cnc3c(SC(C)(C)C)cccc3c2)n1
InChIInChI=1S/C23H26N2O3S2/c1-5-28-22(27)17-14-29-20(25-17)11-7-9-18(26)16-12-15-8-6-10-19(21(15)24-13-16)30-23(2,3)4/h6,8,10,12-14H,5,7,9,11H2,1-4H3
InChIKeyZYBADSWVNDFEHY-UHFFFAOYSA-N
XLogP5.96
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.61
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(8-tert-butylsulfanylquinolin-3-yl)-4-oxobutyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[4-(8-tert-butylsulfanylquinolin-3-yl)-4-oxobutyl]-1,3-thiazole-4-carboxylate (CID 126617862) is ethyl 2-[4-(8-tert-butylsulfanylquinolin-3-yl)-4-oxobutyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[4-(8-tert-butylsulfanylquinolin-3-yl)-4-oxobutyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[4-(8-tert-butylsulfanylquinolin-3-yl)-4-oxobutyl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(CCCC(=O)c2cnc3c(SC(C)(C)C)cccc3c2)n1.
What is the InChIKey of ethyl 2-[4-(8-tert-butylsulfanylquinolin-3-yl)-4-oxobutyl]-1,3-thiazole-4-carboxylate?
The InChIKey is ZYBADSWVNDFEHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O3S2/c1-5-28-22(27)17-14-29-20(25-17)11-7-9-18(26)16-12-15-8-6-10-19(21(15)24-13-16)30-23(2,3)4/h6,8,10,12-14H,5,7,9,11H2,1-4H3.
What are the key properties of ethyl 2-[4-(8-tert-butylsulfanylquinolin-3-yl)-4-oxobutyl]-1,3-thiazole-4-carboxylate?
ethyl 2-[4-(8-tert-butylsulfanylquinolin-3-yl)-4-oxobutyl]-1,3-thiazole-4-carboxylate has a molecular weight of 442.61 g/mol, XLogP of 5.96, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(8-tert-butylsulfanylquinolin-3-yl)-4-oxobutyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 126617862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).