ethyl 2-[2-[[2-(dimethylcarbamothioylsulfanyl)acetyl]amino]-1,3-thiazol-4-yl]acetate

C12H17N3O3S3 — CID 504129

IUPACethyl 2-[2-[[2-(dimethylcarbamothioylsulfanyl)acetyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)CSC(=S)N(C)C)n1
InChIInChI=1S/C12H17N3O3S3/c1-4-18-10(17)5-8-6-20-11(13-8)14-9(16)7-21-12(19)15(2)3/h6H,4-5,7H2,1-3H3,(H,13,14,16)
InChIKeyYGKZNVJZUZIVRB-UHFFFAOYSA-N
MW347.49 g/mol
LogP1.77
Rot. Bonds6

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

ethyl 2-[2-[[2-(dimethylcarbamothioylsulfanyl)acetyl]amino]-1,3-thiazol-4-yl]acetate (PubChem CID 504129) has the molecular formula C12H17N3O3S3 and a molecular weight of 347.49 g/mol. Its IUPAC name is ethyl 2-[2-[[2-(dimethylcarbamothioylsulfanyl)acetyl]amino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[2-(dimethylcarbamothioylsulfanyl)acetyl]amino]-1,3-thiazol-4-yl]acetate
PubChem CID504129
Molecular FormulaC12H17N3O3S3
Molecular Weight347.49 g/mol
Exact Mass347.04
IUPAC Nameethyl 2-[2-[[2-(dimethylcarbamothioylsulfanyl)acetyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)CSC(=S)N(C)C)n1
InChIInChI=1S/C12H17N3O3S3/c1-4-18-10(17)5-8-6-20-11(13-8)14-9(16)7-21-12(19)15(2)3/h6H,4-5,7H2,1-3H3,(H,13,14,16)
InChIKeyYGKZNVJZUZIVRB-UHFFFAOYSA-N
XLogP1.77
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.49
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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
5-{[4-(2-Ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]amino}-5-oxopentanoic acid
CID 2814004
Ethyl {2-[(4-morpholinylacetyl)amino]-1,3-thiazol-4-yl}acetate
CID 6470921
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
{2-[2-(4,5-Dimethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetylamino]-thiazol-4-yl}-acetic acid ethyl ester
CID 649943
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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[2-(dimethylcarbamothioylsulfanyl)acetyl]amino]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[[2-(dimethylcarbamothioylsulfanyl)acetyl]amino]-1,3-thiazol-4-yl]acetate (CID 504129) is ethyl 2-[2-[[2-(dimethylcarbamothioylsulfanyl)acetyl]amino]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[[2-(dimethylcarbamothioylsulfanyl)acetyl]amino]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[[2-(dimethylcarbamothioylsulfanyl)acetyl]amino]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NC(=O)CSC(=S)N(C)C)n1.
What is the InChIKey of ethyl 2-[2-[[2-(dimethylcarbamothioylsulfanyl)acetyl]amino]-1,3-thiazol-4-yl]acetate?
The InChIKey is YGKZNVJZUZIVRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3S3/c1-4-18-10(17)5-8-6-20-11(13-8)14-9(16)7-21-12(19)15(2)3/h6H,4-5,7H2,1-3H3,(H,13,14,16).
What are the key properties of ethyl 2-[2-[[2-(dimethylcarbamothioylsulfanyl)acetyl]amino]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[[2-(dimethylcarbamothioylsulfanyl)acetyl]amino]-1,3-thiazol-4-yl]acetate has a molecular weight of 347.49 g/mol, XLogP of 1.77, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[2-(dimethylcarbamothioylsulfanyl)acetyl]amino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 504129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).