ethyl 2-[6-(dimethoxymethyl)-2-(1-ethoxyethenyl)-3-pyridinyl]-1,3-thiazole-4-carboxylate

C18H22N2O5S — CID 11143354

IUPACethyl 2-[6-(dimethoxymethyl)-2-(1-ethoxyethenyl)-3-pyridinyl]-1,3-thiazole-4-carboxylate
SMILESC=C(OCC)c1nc(C(OC)OC)ccc1-c1nc(C(=O)OCC)cs1
InChIInChI=1S/C18H22N2O5S/c1-6-24-11(3)15-12(8-9-13(19-15)18(22-4)23-5)16-20-14(10-26-16)17(21)25-7-2/h8-10,18H,3,6-7H2,1-2,4-5H3
InChIKeyYEBFTDZJCWUXRD-UHFFFAOYSA-N
MW378.45 g/mol
LogP3.68
Rot. Bonds9

About ethyl 2-[6-(dimethoxymethyl)-2-(1-ethoxyethenyl)-3-pyridinyl]-1,3-thiazole-4-carboxylate

ethyl 2-[6-(dimethoxymethyl)-2-(1-ethoxyethenyl)-3-pyridinyl]-1,3-thiazole-4-carboxylate (PubChem CID 11143354) has the molecular formula C18H22N2O5S and a molecular weight of 378.45 g/mol. Its IUPAC name is ethyl 2-[6-(dimethoxymethyl)-2-(1-ethoxyethenyl)-3-pyridinyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[6-(dimethoxymethyl)-2-(1-ethoxyethenyl)-3-pyridinyl]-1,3-thiazole-4-carboxylate
PubChem CID11143354
Molecular FormulaC18H22N2O5S
Molecular Weight378.45 g/mol
Exact Mass378.12
IUPAC Nameethyl 2-[6-(dimethoxymethyl)-2-(1-ethoxyethenyl)-3-pyridinyl]-1,3-thiazole-4-carboxylate
SMILESC=C(OCC)c1nc(C(OC)OC)ccc1-c1nc(C(=O)OCC)cs1
InChIInChI=1S/C18H22N2O5S/c1-6-24-11(3)15-12(8-9-13(19-15)18(22-4)23-5)16-20-14(10-26-16)17(21)25-7-2/h8-10,18H,3,6-7H2,1-2,4-5H3
InChIKeyYEBFTDZJCWUXRD-UHFFFAOYSA-N
XLogP3.68
TPSA79.77 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-(dimethoxymethyl)-2-(1-ethoxyethenyl)-3-pyridinyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[6-(dimethoxymethyl)-2-(1-ethoxyethenyl)-3-pyridinyl]-1,3-thiazole-4-carboxylate (CID 11143354) is ethyl 2-[6-(dimethoxymethyl)-2-(1-ethoxyethenyl)-3-pyridinyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[6-(dimethoxymethyl)-2-(1-ethoxyethenyl)-3-pyridinyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[6-(dimethoxymethyl)-2-(1-ethoxyethenyl)-3-pyridinyl]-1,3-thiazole-4-carboxylate is C=C(OCC)c1nc(C(OC)OC)ccc1-c1nc(C(=O)OCC)cs1.
What is the InChIKey of ethyl 2-[6-(dimethoxymethyl)-2-(1-ethoxyethenyl)-3-pyridinyl]-1,3-thiazole-4-carboxylate?
The InChIKey is YEBFTDZJCWUXRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O5S/c1-6-24-11(3)15-12(8-9-13(19-15)18(22-4)23-5)16-20-14(10-26-16)17(21)25-7-2/h8-10,18H,3,6-7H2,1-2,4-5H3.
What are the key properties of ethyl 2-[6-(dimethoxymethyl)-2-(1-ethoxyethenyl)-3-pyridinyl]-1,3-thiazole-4-carboxylate?
ethyl 2-[6-(dimethoxymethyl)-2-(1-ethoxyethenyl)-3-pyridinyl]-1,3-thiazole-4-carboxylate has a molecular weight of 378.45 g/mol, XLogP of 3.68, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-(dimethoxymethyl)-2-(1-ethoxyethenyl)-3-pyridinyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 11143354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).