ethyl 2-[2-(2,2-dimethylpropanoylcarbamothioylamino)-1,3-thiazol-4-yl]acetate

C13H19N3O3S2 — CID 802671

IUPACethyl 2-[2-(2,2-dimethylpropanoylcarbamothioylamino)-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=S)NC(=O)C(C)(C)C)n1
InChIInChI=1S/C13H19N3O3S2/c1-5-19-9(17)6-8-7-21-12(14-8)16-11(20)15-10(18)13(2,3)4/h7H,5-6H2,1-4H3,(H2,14,15,16,18,20)
InChIKeyIYMGSWPYFVDGBF-UHFFFAOYSA-N
MW329.45 g/mol
LogP2.11
Rot. Bonds4

About ethyl 2-[2-(2,2-dimethylpropanoylcarbamothioylamino)-1,3-thiazol-4-yl]acetate

ethyl 2-[2-(2,2-dimethylpropanoylcarbamothioylamino)-1,3-thiazol-4-yl]acetate (PubChem CID 802671) has the molecular formula C13H19N3O3S2 and a molecular weight of 329.45 g/mol. Its IUPAC name is ethyl 2-[2-(2,2-dimethylpropanoylcarbamothioylamino)-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(2,2-dimethylpropanoylcarbamothioylamino)-1,3-thiazol-4-yl]acetate
PubChem CID802671
Molecular FormulaC13H19N3O3S2
Molecular Weight329.45 g/mol
Exact Mass329.09
IUPAC Nameethyl 2-[2-(2,2-dimethylpropanoylcarbamothioylamino)-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=S)NC(=O)C(C)(C)C)n1
InChIInChI=1S/C13H19N3O3S2/c1-5-19-9(17)6-8-7-21-12(14-8)16-11(20)15-10(18)13(2,3)4/h7H,5-6H2,1-4H3,(H2,14,15,16,18,20)
InChIKeyIYMGSWPYFVDGBF-UHFFFAOYSA-N
XLogP2.11
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.45
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-Thiazoleacetic acid, 2-amino-, ethyl ester
CID 104454
Methyl 2-(2-amino-1,3-thiazol-4-yl)acetate hydrochloride
CID 6602854
Ethyl 2-(2-chloroacetamido)-4-thiazoleacetate
CID 470180
Ethyl (alphaZ)-2-amino-alpha-(methoxyimino)-4-thiazoleacetate
CID 5582977
5-{[4-(2-Ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]amino}-5-oxopentanoic acid
CID 2814004
Ethyl 2-[2-(3,3-dimethylbutanoylamino)-1,3-thiazol-4-yl]acetate
CID 3145085
Ethyl [2-(butanoylamino)-1,3-thiazol-4-yl]acetate
CID 2253148
Methyl 2-(2-amino-1,3-thiazol-4-yl)acetate
CID 738059
Ethyl {2-[(2,2-dimethylpropanoyl)amino]-1,3-thiazol-4-yl}acetate
CID 732359
[2-(2,2-Dimethyl-butyrylamino)-thiazol-4-yl]-acetic acid ethyl ester
CID 787338
Ethyl 2-[2-[[2-(ethoxycarbonylamino)-1,1,1,3,3,3-hexafluoropropan-2-yl]amino]-1,3-thiazol-4-yl]acetate
CID 1717182
Ethyl (2-{[(4-ethyl-1-piperazinyl)acetyl]amino}-1,3-thiazol-4-yl)acetate
CID 6464413

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(2,2-dimethylpropanoylcarbamothioylamino)-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-(2,2-dimethylpropanoylcarbamothioylamino)-1,3-thiazol-4-yl]acetate (CID 802671) is ethyl 2-[2-(2,2-dimethylpropanoylcarbamothioylamino)-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-(2,2-dimethylpropanoylcarbamothioylamino)-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-(2,2-dimethylpropanoylcarbamothioylamino)-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NC(=S)NC(=O)C(C)(C)C)n1.
What is the InChIKey of ethyl 2-[2-(2,2-dimethylpropanoylcarbamothioylamino)-1,3-thiazol-4-yl]acetate?
The InChIKey is IYMGSWPYFVDGBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3S2/c1-5-19-9(17)6-8-7-21-12(14-8)16-11(20)15-10(18)13(2,3)4/h7H,5-6H2,1-4H3,(H2,14,15,16,18,20).
What are the key properties of ethyl 2-[2-(2,2-dimethylpropanoylcarbamothioylamino)-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-(2,2-dimethylpropanoylcarbamothioylamino)-1,3-thiazol-4-yl]acetate has a molecular weight of 329.45 g/mol, XLogP of 2.11, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(2,2-dimethylpropanoylcarbamothioylamino)-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 802671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).