ethyl 2-(1,1-dioxothiolan-3-yl)-5-methyl-1,3-thiazole-4-carboxylate

C11H15NO4S2 — CID 116526256

IUPACethyl 2-(1,1-dioxothiolan-3-yl)-5-methyl-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(C2CCS(=O)(=O)C2)sc1C
InChIInChI=1S/C11H15NO4S2/c1-3-16-11(13)9-7(2)17-10(12-9)8-4-5-18(14,15)6-8/h8H,3-6H2,1-2H3
InChIKeyPUSUQAOXKQRMBV-UHFFFAOYSA-N
MW289.38 g/mol
LogP1.53
Rot. Bonds3

About ethyl 2-(1,1-dioxothiolan-3-yl)-5-methyl-1,3-thiazole-4-carboxylate

ethyl 2-(1,1-dioxothiolan-3-yl)-5-methyl-1,3-thiazole-4-carboxylate (PubChem CID 116526256) has the molecular formula C11H15NO4S2 and a molecular weight of 289.38 g/mol. Its IUPAC name is ethyl 2-(1,1-dioxothiolan-3-yl)-5-methyl-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(1,1-dioxothiolan-3-yl)-5-methyl-1,3-thiazole-4-carboxylate
PubChem CID116526256
Molecular FormulaC11H15NO4S2
Molecular Weight289.38 g/mol
Exact Mass289.04
IUPAC Nameethyl 2-(1,1-dioxothiolan-3-yl)-5-methyl-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(C2CCS(=O)(=O)C2)sc1C
InChIInChI=1S/C11H15NO4S2/c1-3-16-11(13)9-7(2)17-10(12-9)8-4-5-18(14,15)6-8/h8H,3-6H2,1-2H3
InChIKeyPUSUQAOXKQRMBV-UHFFFAOYSA-N
XLogP1.53
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1,1-dioxothiolan-3-yl)-5-methyl-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-(1,1-dioxothiolan-3-yl)-5-methyl-1,3-thiazole-4-carboxylate (CID 116526256) is ethyl 2-(1,1-dioxothiolan-3-yl)-5-methyl-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-(1,1-dioxothiolan-3-yl)-5-methyl-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-(1,1-dioxothiolan-3-yl)-5-methyl-1,3-thiazole-4-carboxylate is CCOC(=O)c1nc(C2CCS(=O)(=O)C2)sc1C.
What is the InChIKey of ethyl 2-(1,1-dioxothiolan-3-yl)-5-methyl-1,3-thiazole-4-carboxylate?
The InChIKey is PUSUQAOXKQRMBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4S2/c1-3-16-11(13)9-7(2)17-10(12-9)8-4-5-18(14,15)6-8/h8H,3-6H2,1-2H3.
What are the key properties of ethyl 2-(1,1-dioxothiolan-3-yl)-5-methyl-1,3-thiazole-4-carboxylate?
ethyl 2-(1,1-dioxothiolan-3-yl)-5-methyl-1,3-thiazole-4-carboxylate has a molecular weight of 289.38 g/mol, XLogP of 1.53, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1,1-dioxothiolan-3-yl)-5-methyl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 116526256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).