ethyl 2-amino-2-sulfanylideneacetate;ethyl 1,2,4-thiadiazole-5-carboxylate

C9H13N3O4S2 — CID 159977123

IUPACethyl 2-amino-2-sulfanylideneacetate;ethyl 1,2,4-thiadiazole-5-carboxylate
SMILESCCOC(=O)C(N)=S.CCOC(=O)c1ncns1
InChIInChI=1S/C5H6N2O2S.C4H7NO2S/c1-2-9-5(8)4-6-3-7-10-4;1-2-7-4(6)3(5)8/h3H,2H2,1H3;2H2,1H3,(H2,5,8)
InChIKeyOFHJCMYWLRORAG-UHFFFAOYSA-N
MW291.35 g/mol
LogP0.55
Rot. Bonds3

About ethyl 2-amino-2-sulfanylideneacetate;ethyl 1,2,4-thiadiazole-5-carboxylate

ethyl 2-amino-2-sulfanylideneacetate;ethyl 1,2,4-thiadiazole-5-carboxylate (PubChem CID 159977123) has the molecular formula C9H13N3O4S2 and a molecular weight of 291.35 g/mol. Its IUPAC name is ethyl 2-amino-2-sulfanylideneacetate;ethyl 1,2,4-thiadiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-2-sulfanylideneacetate;ethyl 1,2,4-thiadiazole-5-carboxylate
PubChem CID159977123
Molecular FormulaC9H13N3O4S2
Molecular Weight291.35 g/mol
Exact Mass291.03
IUPAC Nameethyl 2-amino-2-sulfanylideneacetate;ethyl 1,2,4-thiadiazole-5-carboxylate
SMILESCCOC(=O)C(N)=S.CCOC(=O)c1ncns1
InChIInChI=1S/C5H6N2O2S.C4H7NO2S/c1-2-9-5(8)4-6-3-7-10-4;1-2-7-4(6)3(5)8/h3H,2H2,1H3;2H2,1H3,(H2,5,8)
InChIKeyOFHJCMYWLRORAG-UHFFFAOYSA-N
XLogP0.55
TPSA104.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-2-oxopropanoic acid;2-ethoxycarbonyl-1,3-thiazole-4-carboxylic acid;ethyl 2-amino-2-sulfanylideneacetate
CID 157084038
ethyl 1,3-thiazole-2-carboxylate;1,3-thiazole-2-carboxamide
CID 159602190
ethyl 5-(aminomethyl)-1,3,4-thiadiazole-2-carboxylate;hydrochloride
CID 146082356
2-ethoxycarbonyl-1,3-thiazole-5-carboxylic acid
CID 66714979
ethyl 1,3,5-triazine-2-carboxylate
CID 23260906
ethyl 2-methyl-1,3-thiazole-5-carboxylate
CID 12808791
ethyl 4-methyl-1,2-thiazole-5-carboxylate
CID 154075441
ethyl 5-propan-2-yl-1,3,4-thiadiazole-2-carboxylate
CID 59459549
ethyl 3-(4-bromophenyl)-1,2,4-thiadiazole-5-carboxylate
CID 53404615
ethyl 5-(3-fluoro-2-pyridinyl)-1,3,4-thiadiazole-2-carboxylate
CID 140916991
ethyl 4-(2-ethoxy-2-oxoethanimidoyl)-1,3-thiazole-2-carboxylate
CID 153379175
ethyl 3-(4-tert-butylphenyl)-1,2,4-thiadiazole-5-carboxylate
CID 16756770

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-2-sulfanylideneacetate;ethyl 1,2,4-thiadiazole-5-carboxylate?
The IUPAC name of ethyl 2-amino-2-sulfanylideneacetate;ethyl 1,2,4-thiadiazole-5-carboxylate (CID 159977123) is ethyl 2-amino-2-sulfanylideneacetate;ethyl 1,2,4-thiadiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-amino-2-sulfanylideneacetate;ethyl 1,2,4-thiadiazole-5-carboxylate?
The canonical SMILES for ethyl 2-amino-2-sulfanylideneacetate;ethyl 1,2,4-thiadiazole-5-carboxylate is CCOC(=O)C(N)=S.CCOC(=O)c1ncns1.
What is the InChIKey of ethyl 2-amino-2-sulfanylideneacetate;ethyl 1,2,4-thiadiazole-5-carboxylate?
The InChIKey is OFHJCMYWLRORAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2O2S.C4H7NO2S/c1-2-9-5(8)4-6-3-7-10-4;1-2-7-4(6)3(5)8/h3H,2H2,1H3;2H2,1H3,(H2,5,8).
What are the key properties of ethyl 2-amino-2-sulfanylideneacetate;ethyl 1,2,4-thiadiazole-5-carboxylate?
ethyl 2-amino-2-sulfanylideneacetate;ethyl 1,2,4-thiadiazole-5-carboxylate has a molecular weight of 291.35 g/mol, XLogP of 0.55, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-2-sulfanylideneacetate;ethyl 1,2,4-thiadiazole-5-carboxylate is sourced from PubChem (CID 159977123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).