ethyl 4-(2-ethoxy-2-oxoethyl)sulfanyl-2-methylsulfanyl-1,3-thiazole-5-carboxylate

C11H15NO4S3 — CID 167069109

IUPACethyl 4-(2-ethoxy-2-oxoethyl)sulfanyl-2-methylsulfanyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)CSc1nc(SC)sc1C(=O)OCC
InChIInChI=1S/C11H15NO4S3/c1-4-15-7(13)6-18-9-8(10(14)16-5-2)19-11(12-9)17-3/h4-6H2,1-3H3
InChIKeyMBHHVYGVBIMYRK-UHFFFAOYSA-N
MW321.45 g/mol
LogP2.70
Rot. Bonds7

About ethyl 4-(2-ethoxy-2-oxoethyl)sulfanyl-2-methylsulfanyl-1,3-thiazole-5-carboxylate

ethyl 4-(2-ethoxy-2-oxoethyl)sulfanyl-2-methylsulfanyl-1,3-thiazole-5-carboxylate (PubChem CID 167069109) has the molecular formula C11H15NO4S3 and a molecular weight of 321.45 g/mol. Its IUPAC name is ethyl 4-(2-ethoxy-2-oxoethyl)sulfanyl-2-methylsulfanyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-ethoxy-2-oxoethyl)sulfanyl-2-methylsulfanyl-1,3-thiazole-5-carboxylate
PubChem CID167069109
Molecular FormulaC11H15NO4S3
Molecular Weight321.45 g/mol
Exact Mass321.02
IUPAC Nameethyl 4-(2-ethoxy-2-oxoethyl)sulfanyl-2-methylsulfanyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)CSc1nc(SC)sc1C(=O)OCC
InChIInChI=1S/C11H15NO4S3/c1-4-15-7(13)6-18-9-8(10(14)16-5-2)19-11(12-9)17-3/h4-6H2,1-3H3
InChIKeyMBHHVYGVBIMYRK-UHFFFAOYSA-N
XLogP2.70
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.45
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-ethoxy-2-oxoethyl)sulfanyl-2-methylsulfanyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 4-(2-ethoxy-2-oxoethyl)sulfanyl-2-methylsulfanyl-1,3-thiazole-5-carboxylate (CID 167069109) is ethyl 4-(2-ethoxy-2-oxoethyl)sulfanyl-2-methylsulfanyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 4-(2-ethoxy-2-oxoethyl)sulfanyl-2-methylsulfanyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 4-(2-ethoxy-2-oxoethyl)sulfanyl-2-methylsulfanyl-1,3-thiazole-5-carboxylate is CCOC(=O)CSc1nc(SC)sc1C(=O)OCC.
What is the InChIKey of ethyl 4-(2-ethoxy-2-oxoethyl)sulfanyl-2-methylsulfanyl-1,3-thiazole-5-carboxylate?
The InChIKey is MBHHVYGVBIMYRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4S3/c1-4-15-7(13)6-18-9-8(10(14)16-5-2)19-11(12-9)17-3/h4-6H2,1-3H3.
What are the key properties of ethyl 4-(2-ethoxy-2-oxoethyl)sulfanyl-2-methylsulfanyl-1,3-thiazole-5-carboxylate?
ethyl 4-(2-ethoxy-2-oxoethyl)sulfanyl-2-methylsulfanyl-1,3-thiazole-5-carboxylate has a molecular weight of 321.45 g/mol, XLogP of 2.70, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-ethoxy-2-oxoethyl)sulfanyl-2-methylsulfanyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 167069109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).