ethyl 2-[2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-1,3-thiazol-4-yl]acetate

C12H18N2O4S2 — CID 80575211

IUPACethyl 2-[2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC2(C)CCS(=O)(=O)C2)n1
InChIInChI=1S/C12H18N2O4S2/c1-3-18-10(15)6-9-7-19-11(13-9)14-12(2)4-5-20(16,17)8-12/h7H,3-6,8H2,1-2H3,(H,13,14)
InChIKeyXUJIYHPAJPYCFZ-UHFFFAOYSA-N
MW318.42 g/mol
LogP1.24
Rot. Bonds5

About ethyl 2-[2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-1,3-thiazol-4-yl]acetate (PubChem CID 80575211) has the molecular formula C12H18N2O4S2 and a molecular weight of 318.42 g/mol. Its IUPAC name is ethyl 2-[2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-1,3-thiazol-4-yl]acetate
PubChem CID80575211
Molecular FormulaC12H18N2O4S2
Molecular Weight318.42 g/mol
Exact Mass318.07
IUPAC Nameethyl 2-[2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC2(C)CCS(=O)(=O)C2)n1
InChIInChI=1S/C12H18N2O4S2/c1-3-18-10(15)6-9-7-19-11(13-9)14-12(2)4-5-20(16,17)8-12/h7H,3-6,8H2,1-2H3,(H,13,14)
InChIKeyXUJIYHPAJPYCFZ-UHFFFAOYSA-N
XLogP1.24
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-[2-[(1-methylcyclopentanecarbonyl)amino]-1,3-thiazol-4-yl]acetate
CID 78909599
ethyl 2-(2-acetamido-1,3-thiazol-4-yl)acetate
CID 3477732
ethyl 2-[2-[(2,2-dibromo-1-methylcyclopropanecarbonyl)amino]-1,3-thiazol-4-yl]acetate
CID 4098348
ethyl 2-[2-[(2,2-dimethylcyclohexyl)amino]-1,3-thiazol-4-yl]acetate
CID 80576489
ethyl 2-[2-(carbamothioylamino)-1,3-thiazol-4-yl]acetate
CID 16637409
ethyl 2-[2-(cyclopentanecarbonylamino)-1,3-thiazol-4-yl]acetate
CID 43405484
ethyl 2-[2-(3-aminopropanoylamino)-1,3-thiazol-4-yl]acetate
CID 110460282
ethyl 2-[2-[[(2S)-2-aminopropanoyl]amino]-1,3-thiazol-4-yl]acetate
CID 129010827
ethyl 2-[2-(prop-2-enoylamino)-1,3-thiazol-4-yl]acetate
CID 43622982
ethyl 3-[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]amino]propanoate
CID 80575297
ethyl 2-[2-[(2-methoxy-2-oxoethyl)amino]-1,3-thiazol-4-yl]acetate
CID 80575326
ethyl 2-[2-(3-ethylpentan-3-ylamino)-1,3-thiazol-4-yl]acetate
CID 80576123

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-1,3-thiazol-4-yl]acetate (CID 80575211) is ethyl 2-[2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NC2(C)CCS(=O)(=O)C2)n1.
What is the InChIKey of ethyl 2-[2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-1,3-thiazol-4-yl]acetate?
The InChIKey is XUJIYHPAJPYCFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S2/c1-3-18-10(15)6-9-7-19-11(13-9)14-12(2)4-5-20(16,17)8-12/h7H,3-6,8H2,1-2H3,(H,13,14).
What are the key properties of ethyl 2-[2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-1,3-thiazol-4-yl]acetate has a molecular weight of 318.42 g/mol, XLogP of 1.24, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 80575211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).