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

C20H21N3O4S — CID 45483837

IUPACethyl 5-[2-(2-methoxy-4-pyridinyl)-1,3-thiazol-4-yl]-6-oxo-2-propan-2-yl-1H-pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(-c2csc(-c3ccnc(OC)c3)n2)c(=O)[nH]c1C(C)C
InChIInChI=1S/C20H21N3O4S/c1-5-27-20(25)14-9-13(18(24)23-17(14)11(2)3)15-10-28-19(22-15)12-6-7-21-16(8-12)26-4/h6-11H,5H2,1-4H3,(H,23,24)
InChIKeyMIADYWDEYBVZMR-UHFFFAOYSA-N
MW399.47 g/mol
LogP3.87
Rot. Bonds6

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

ethyl 5-[2-(2-methoxy-4-pyridinyl)-1,3-thiazol-4-yl]-6-oxo-2-propan-2-yl-1H-pyridine-3-carboxylate (PubChem CID 45483837) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is ethyl 5-[2-(2-methoxy-4-pyridinyl)-1,3-thiazol-4-yl]-6-oxo-2-propan-2-yl-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-(2-methoxy-4-pyridinyl)-1,3-thiazol-4-yl]-6-oxo-2-propan-2-yl-1H-pyridine-3-carboxylate
PubChem CID45483837
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC Nameethyl 5-[2-(2-methoxy-4-pyridinyl)-1,3-thiazol-4-yl]-6-oxo-2-propan-2-yl-1H-pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(-c2csc(-c3ccnc(OC)c3)n2)c(=O)[nH]c1C(C)C
InChIInChI=1S/C20H21N3O4S/c1-5-27-20(25)14-9-13(18(24)23-17(14)11(2)3)15-10-28-19(22-15)12-6-7-21-16(8-12)26-4/h6-11H,5H2,1-4H3,(H,23,24)
InChIKeyMIADYWDEYBVZMR-UHFFFAOYSA-N
XLogP3.87
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-(2-methoxy-4-pyridinyl)-1,3-thiazol-4-yl]-6-oxo-2-propan-2-yl-1H-pyridine-3-carboxylate?
The IUPAC name of ethyl 5-[2-(2-methoxy-4-pyridinyl)-1,3-thiazol-4-yl]-6-oxo-2-propan-2-yl-1H-pyridine-3-carboxylate (CID 45483837) is ethyl 5-[2-(2-methoxy-4-pyridinyl)-1,3-thiazol-4-yl]-6-oxo-2-propan-2-yl-1H-pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-[2-(2-methoxy-4-pyridinyl)-1,3-thiazol-4-yl]-6-oxo-2-propan-2-yl-1H-pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-[2-(2-methoxy-4-pyridinyl)-1,3-thiazol-4-yl]-6-oxo-2-propan-2-yl-1H-pyridine-3-carboxylate is CCOC(=O)c1cc(-c2csc(-c3ccnc(OC)c3)n2)c(=O)[nH]c1C(C)C.
What is the InChIKey of ethyl 5-[2-(2-methoxy-4-pyridinyl)-1,3-thiazol-4-yl]-6-oxo-2-propan-2-yl-1H-pyridine-3-carboxylate?
The InChIKey is MIADYWDEYBVZMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-5-27-20(25)14-9-13(18(24)23-17(14)11(2)3)15-10-28-19(22-15)12-6-7-21-16(8-12)26-4/h6-11H,5H2,1-4H3,(H,23,24).
What are the key properties of ethyl 5-[2-(2-methoxy-4-pyridinyl)-1,3-thiazol-4-yl]-6-oxo-2-propan-2-yl-1H-pyridine-3-carboxylate?
ethyl 5-[2-(2-methoxy-4-pyridinyl)-1,3-thiazol-4-yl]-6-oxo-2-propan-2-yl-1H-pyridine-3-carboxylate has a molecular weight of 399.47 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-(2-methoxy-4-pyridinyl)-1,3-thiazol-4-yl]-6-oxo-2-propan-2-yl-1H-pyridine-3-carboxylate is sourced from PubChem (CID 45483837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).