methyl 2-(3-ethyl-1,4-dithian-2-yl)-1,3-thiazole-4-carboxylate

C11H15NO2S3 — CID 115422679

IUPACmethyl 2-(3-ethyl-1,4-dithian-2-yl)-1,3-thiazole-4-carboxylate
SMILESCCC1SCCSC1c1nc(C(=O)OC)cs1
InChIInChI=1S/C11H15NO2S3/c1-3-8-9(16-5-4-15-8)10-12-7(6-17-10)11(13)14-2/h6,8-9H,3-5H2,1-2H3
InChIKeySIZMSNSREKVVGK-UHFFFAOYSA-N
MW289.45 g/mol
LogP3.23
Rot. Bonds3

About methyl 2-(3-ethyl-1,4-dithian-2-yl)-1,3-thiazole-4-carboxylate

methyl 2-(3-ethyl-1,4-dithian-2-yl)-1,3-thiazole-4-carboxylate (PubChem CID 115422679) has the molecular formula C11H15NO2S3 and a molecular weight of 289.45 g/mol. Its IUPAC name is methyl 2-(3-ethyl-1,4-dithian-2-yl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(3-ethyl-1,4-dithian-2-yl)-1,3-thiazole-4-carboxylate
PubChem CID115422679
Molecular FormulaC11H15NO2S3
Molecular Weight289.45 g/mol
Exact Mass289.03
IUPAC Namemethyl 2-(3-ethyl-1,4-dithian-2-yl)-1,3-thiazole-4-carboxylate
SMILESCCC1SCCSC1c1nc(C(=O)OC)cs1
InChIInChI=1S/C11H15NO2S3/c1-3-8-9(16-5-4-15-8)10-12-7(6-17-10)11(13)14-2/h6,8-9H,3-5H2,1-2H3
InChIKeySIZMSNSREKVVGK-UHFFFAOYSA-N
XLogP3.23
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.45
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-(2,2-dimethylcyclopropyl)-1,3-thiazole-4-carboxylate
CID 107925304
methyl 2-(oxolan-3-yl)-1,3-thiazole-4-carboxylate
CID 115422170
methyl 2-[cyclopropyl(ethoxy)methyl]-1,3-thiazole-4-carboxylate
CID 116705184
methyl 2-methyl-1,3-thiazole-4-carboxylate
CID 14812829
methyl 2-(2-ethylpyrrolidin-1-yl)-1,3-thiazole-4-carboxylate
CID 115423688
methyl 2-prop-1-ynyl-1,3-thiazole-4-carboxylate
CID 142313715
methyl 2-(chloromethyl)-1,3-thiazole-4-carboxylate
CID 25067319
methyl 2-(sulfanylmethyl)-1,3-thiazole-4-carboxylate
CID 165481836
ethyl 2-cyclobutyl-1,3-thiazole-4-carboxylate
CID 54513950
ethyl 2-(2,2-dimethylcyclopropyl)-1,3-thiazole-4-carboxylate
CID 107925303
methyl 2-(4-ethyl-3-methylpiperazin-1-yl)-1,3-thiazole-4-carboxylate
CID 113307122
4-methoxycarbonyl-1,3-thiazole-2-carboxylic acid
CID 84770279

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-ethyl-1,4-dithian-2-yl)-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-(3-ethyl-1,4-dithian-2-yl)-1,3-thiazole-4-carboxylate (CID 115422679) is methyl 2-(3-ethyl-1,4-dithian-2-yl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-(3-ethyl-1,4-dithian-2-yl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-(3-ethyl-1,4-dithian-2-yl)-1,3-thiazole-4-carboxylate is CCC1SCCSC1c1nc(C(=O)OC)cs1.
What is the InChIKey of methyl 2-(3-ethyl-1,4-dithian-2-yl)-1,3-thiazole-4-carboxylate?
The InChIKey is SIZMSNSREKVVGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2S3/c1-3-8-9(16-5-4-15-8)10-12-7(6-17-10)11(13)14-2/h6,8-9H,3-5H2,1-2H3.
What are the key properties of methyl 2-(3-ethyl-1,4-dithian-2-yl)-1,3-thiazole-4-carboxylate?
methyl 2-(3-ethyl-1,4-dithian-2-yl)-1,3-thiazole-4-carboxylate has a molecular weight of 289.45 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-ethyl-1,4-dithian-2-yl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 115422679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).