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

C9H12N2O4S2 — CID 103199795

IUPACmethyl 5-amino-2-(1,1-dioxothiolan-3-yl)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(C2CCS(=O)(=O)C2)sc1N
InChIInChI=1S/C9H12N2O4S2/c1-15-9(12)6-7(10)16-8(11-6)5-2-3-17(13,14)4-5/h5H,2-4,10H2,1H3
InChIKeyIREGTAZGLKJMLT-UHFFFAOYSA-N
MW276.34 g/mol
LogP0.41
Rot. Bonds2

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

methyl 5-amino-2-(1,1-dioxothiolan-3-yl)-1,3-thiazole-4-carboxylate (PubChem CID 103199795) has the molecular formula C9H12N2O4S2 and a molecular weight of 276.34 g/mol. Its IUPAC name is methyl 5-amino-2-(1,1-dioxothiolan-3-yl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-amino-2-(1,1-dioxothiolan-3-yl)-1,3-thiazole-4-carboxylate
PubChem CID103199795
Molecular FormulaC9H12N2O4S2
Molecular Weight276.34 g/mol
Exact Mass276.02
IUPAC Namemethyl 5-amino-2-(1,1-dioxothiolan-3-yl)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(C2CCS(=O)(=O)C2)sc1N
InChIInChI=1S/C9H12N2O4S2/c1-15-9(12)6-7(10)16-8(11-6)5-2-3-17(13,14)4-5/h5H,2-4,10H2,1H3
InChIKeyIREGTAZGLKJMLT-UHFFFAOYSA-N
XLogP0.41
TPSA99.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 5-amino-2-cyclooctyl-1,3-thiazole-4-carboxylate
CID 103199596
ethyl 2-(1,1-dioxothiolan-3-yl)-5-methyl-1,3-thiazole-4-carboxylate
CID 116526256
methyl 2-(2-adamantyl)-5-amino-1,3-thiazole-4-carboxylate
CID 103199638
methyl 4-amino-2-(1,1-dioxothiolan-3-yl)-6-methylpyrimidine-5-carboxylate
CID 116647503
methyl 5-amino-2-bromo-1,3-thiazole-4-carboxylate
CID 74890602
methyl 5-amino-2-(2-phenylcyclopropyl)-1,3-thiazole-4-carboxylate
CID 103199626
[2-(1,1-dioxothiolan-3-yl)-4-methyl-1,3-thiazol-5-yl]methanamine
CID 115337336
2-(1,1-dioxothiolan-3-yl)-4-ethyl-1,3-thiazole-5-carboxylic acid
CID 104838235
methyl 5-amino-2-(1-methylcyclopentyl)-1,3-thiazole-4-carboxylate
CID 103199747
5-amino-2-cyclopentyl-1,3-thiazole-4-carboxylic acid
CID 83703476
methyl 5-amino-2-(cyclohexylmethyl)-1,3-thiazole-4-carboxylate
CID 103199691
1-[2-(1,1-dioxothiolan-3-yl)-4-methyl-1,3-thiazol-5-yl]-N-methylethanamine
CID 115337095

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-2-(1,1-dioxothiolan-3-yl)-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 5-amino-2-(1,1-dioxothiolan-3-yl)-1,3-thiazole-4-carboxylate (CID 103199795) is methyl 5-amino-2-(1,1-dioxothiolan-3-yl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 5-amino-2-(1,1-dioxothiolan-3-yl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 5-amino-2-(1,1-dioxothiolan-3-yl)-1,3-thiazole-4-carboxylate is COC(=O)c1nc(C2CCS(=O)(=O)C2)sc1N.
What is the InChIKey of methyl 5-amino-2-(1,1-dioxothiolan-3-yl)-1,3-thiazole-4-carboxylate?
The InChIKey is IREGTAZGLKJMLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O4S2/c1-15-9(12)6-7(10)16-8(11-6)5-2-3-17(13,14)4-5/h5H,2-4,10H2,1H3.
What are the key properties of methyl 5-amino-2-(1,1-dioxothiolan-3-yl)-1,3-thiazole-4-carboxylate?
methyl 5-amino-2-(1,1-dioxothiolan-3-yl)-1,3-thiazole-4-carboxylate has a molecular weight of 276.34 g/mol, XLogP of 0.41, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-2-(1,1-dioxothiolan-3-yl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 103199795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).