ethyl 6-oxo-2-propan-2-yl-5-[2-(thiophen-2-ylsulfonylmethyl)-1,3-thiazol-4-yl]-1H-pyridine-3-carboxylate

C19H20N2O5S3 — CID 10004015

IUPACethyl 6-oxo-2-propan-2-yl-5-[2-(thiophen-2-ylsulfonylmethyl)-1,3-thiazol-4-yl]-1H-pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(-c2csc(CS(=O)(=O)c3cccs3)n2)c(=O)[nH]c1C(C)C
InChIInChI=1S/C19H20N2O5S3/c1-4-26-19(23)13-8-12(18(22)21-17(13)11(2)3)14-9-28-15(20-14)10-29(24,25)16-6-5-7-27-16/h5-9,11H,4,10H2,1-3H3,(H,21,22)
InChIKeyMYIPODAZLCBUHL-UHFFFAOYSA-N
MW452.58 g/mol
LogP3.83
Rot. Bonds7

About ethyl 6-oxo-2-propan-2-yl-5-[2-(thiophen-2-ylsulfonylmethyl)-1,3-thiazol-4-yl]-1H-pyridine-3-carboxylate

ethyl 6-oxo-2-propan-2-yl-5-[2-(thiophen-2-ylsulfonylmethyl)-1,3-thiazol-4-yl]-1H-pyridine-3-carboxylate (PubChem CID 10004015) has the molecular formula C19H20N2O5S3 and a molecular weight of 452.58 g/mol. Its IUPAC name is ethyl 6-oxo-2-propan-2-yl-5-[2-(thiophen-2-ylsulfonylmethyl)-1,3-thiazol-4-yl]-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-oxo-2-propan-2-yl-5-[2-(thiophen-2-ylsulfonylmethyl)-1,3-thiazol-4-yl]-1H-pyridine-3-carboxylate
PubChem CID10004015
Molecular FormulaC19H20N2O5S3
Molecular Weight452.58 g/mol
Exact Mass452.05
IUPAC Nameethyl 6-oxo-2-propan-2-yl-5-[2-(thiophen-2-ylsulfonylmethyl)-1,3-thiazol-4-yl]-1H-pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(-c2csc(CS(=O)(=O)c3cccs3)n2)c(=O)[nH]c1C(C)C
InChIInChI=1S/C19H20N2O5S3/c1-4-26-19(23)13-8-12(18(22)21-17(13)11(2)3)14-9-28-15(20-14)10-29(24,25)16-6-5-7-27-16/h5-9,11H,4,10H2,1-3H3,(H,21,22)
InChIKeyMYIPODAZLCBUHL-UHFFFAOYSA-N
XLogP3.83
TPSA106.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.58
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-oxo-2-propan-2-yl-5-[2-(thiophen-2-ylsulfonylmethyl)-1,3-thiazol-4-yl]-1H-pyridine-3-carboxylate?
The IUPAC name of ethyl 6-oxo-2-propan-2-yl-5-[2-(thiophen-2-ylsulfonylmethyl)-1,3-thiazol-4-yl]-1H-pyridine-3-carboxylate (CID 10004015) is ethyl 6-oxo-2-propan-2-yl-5-[2-(thiophen-2-ylsulfonylmethyl)-1,3-thiazol-4-yl]-1H-pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-oxo-2-propan-2-yl-5-[2-(thiophen-2-ylsulfonylmethyl)-1,3-thiazol-4-yl]-1H-pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-oxo-2-propan-2-yl-5-[2-(thiophen-2-ylsulfonylmethyl)-1,3-thiazol-4-yl]-1H-pyridine-3-carboxylate is CCOC(=O)c1cc(-c2csc(CS(=O)(=O)c3cccs3)n2)c(=O)[nH]c1C(C)C.
What is the InChIKey of ethyl 6-oxo-2-propan-2-yl-5-[2-(thiophen-2-ylsulfonylmethyl)-1,3-thiazol-4-yl]-1H-pyridine-3-carboxylate?
The InChIKey is MYIPODAZLCBUHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O5S3/c1-4-26-19(23)13-8-12(18(22)21-17(13)11(2)3)14-9-28-15(20-14)10-29(24,25)16-6-5-7-27-16/h5-9,11H,4,10H2,1-3H3,(H,21,22).
What are the key properties of ethyl 6-oxo-2-propan-2-yl-5-[2-(thiophen-2-ylsulfonylmethyl)-1,3-thiazol-4-yl]-1H-pyridine-3-carboxylate?
ethyl 6-oxo-2-propan-2-yl-5-[2-(thiophen-2-ylsulfonylmethyl)-1,3-thiazol-4-yl]-1H-pyridine-3-carboxylate has a molecular weight of 452.58 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-oxo-2-propan-2-yl-5-[2-(thiophen-2-ylsulfonylmethyl)-1,3-thiazol-4-yl]-1H-pyridine-3-carboxylate is sourced from PubChem (CID 10004015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).