3-bromo-2-oxopropanoic acid;2-ethoxycarbonyl-1,3-thiazole-4-carboxylic acid;ethyl 2-amino-2-sulfanylideneacetate

C14H17BrN2O9S2 — CID 157084038

IUPAC3-bromo-2-oxopropanoic acid;2-ethoxycarbonyl-1,3-thiazole-4-carboxylic acid;ethyl 2-amino-2-sulfanylideneacetate
SMILESCCOC(=O)C(N)=S.CCOC(=O)c1nc(C(=O)O)cs1.O=C(O)C(=O)CBr
InChIInChI=1S/C7H7NO4S.C4H7NO2S.C3H3BrO3/c1-2-12-7(11)5-8-4(3-13-5)6(9)10;1-2-7-4(6)3(5)8;4-1-2(5)3(6)7/h3H,2H2,1H3,(H,9,10);2H2,1H3,(H2,5,8);1H2,(H,6,7)
InChIKeyADWPGHLWPXSZGH-UHFFFAOYSA-N
MW501.33 g/mol
LogP0.89
Rot. Bonds6

About 3-bromo-2-oxopropanoic acid;2-ethoxycarbonyl-1,3-thiazole-4-carboxylic acid;ethyl 2-amino-2-sulfanylideneacetate

3-bromo-2-oxopropanoic acid;2-ethoxycarbonyl-1,3-thiazole-4-carboxylic acid;ethyl 2-amino-2-sulfanylideneacetate (PubChem CID 157084038) has the molecular formula C14H17BrN2O9S2 and a molecular weight of 501.33 g/mol. Its IUPAC name is 3-bromo-2-oxopropanoic acid;2-ethoxycarbonyl-1,3-thiazole-4-carboxylic acid;ethyl 2-amino-2-sulfanylideneacetate.

Molecular Properties

Compound Name3-bromo-2-oxopropanoic acid;2-ethoxycarbonyl-1,3-thiazole-4-carboxylic acid;ethyl 2-amino-2-sulfanylideneacetate
PubChem CID157084038
Molecular FormulaC14H17BrN2O9S2
Molecular Weight501.33 g/mol
Exact Mass499.96
IUPAC Name3-bromo-2-oxopropanoic acid;2-ethoxycarbonyl-1,3-thiazole-4-carboxylic acid;ethyl 2-amino-2-sulfanylideneacetate
SMILESCCOC(=O)C(N)=S.CCOC(=O)c1nc(C(=O)O)cs1.O=C(O)C(=O)CBr
InChIInChI=1S/C7H7NO4S.C4H7NO2S.C3H3BrO3/c1-2-12-7(11)5-8-4(3-13-5)6(9)10;1-2-7-4(6)3(5)8;4-1-2(5)3(6)7/h3H,2H2,1H3,(H,9,10);2H2,1H3,(H2,5,8);1H2,(H,6,7)
InChIKeyADWPGHLWPXSZGH-UHFFFAOYSA-N
XLogP0.89
TPSA183.18 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.33
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

ethanethioamide;ethyl 3-bromo-2-oxopropanoate;ethyl 2-methyl-1,3-thiazole-4-carboxylate;methane
CID 157201999
ethyl 4-(2-ethoxy-2-oxoethanimidoyl)-1,3-thiazole-2-carboxylate
CID 153379175
ethyl 2-amino-2-sulfanylideneacetate;ethyl 1,2,4-thiadiazole-5-carboxylate
CID 159977123
ethyl 4-tert-butyl-1,3-thiazole-2-carboxylate
CID 21075145
ethyl 4-(3-methylbut-2-enylcarbamoyl)-1,3-thiazole-2-carboxylate
CID 106197397
ethane;ethyl 4-propan-2-yl-1,3-thiazole-2-carboxylate
CID 143401318
ethyl 4-(3,5-dimethylpiperidine-1-carbonyl)-1,3-thiazole-2-carboxylate
CID 116697657
ethyl 4-[(3,5-difluorophenyl)carbamoyl]-1,3-thiazole-2-carboxylate
CID 116697662
ethyl 4-[2-(diethylamino)ethylcarbamoyl]-1,3-thiazole-2-carboxylate
CID 116697620
ethyl 4-[2-(methylcarbamoyl)pyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylate
CID 116697871
ethyl 4-[3-(diethylamino)propylcarbamoyl]-1,3-thiazole-2-carboxylate
CID 116697639
ethyl 4-[(1-methylcyclopropyl)carbamoyl]-1,3-thiazole-2-carboxylate
CID 116698267

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-oxopropanoic acid;2-ethoxycarbonyl-1,3-thiazole-4-carboxylic acid;ethyl 2-amino-2-sulfanylideneacetate?
The IUPAC name of 3-bromo-2-oxopropanoic acid;2-ethoxycarbonyl-1,3-thiazole-4-carboxylic acid;ethyl 2-amino-2-sulfanylideneacetate (CID 157084038) is 3-bromo-2-oxopropanoic acid;2-ethoxycarbonyl-1,3-thiazole-4-carboxylic acid;ethyl 2-amino-2-sulfanylideneacetate.
What is the SMILES notation for 3-bromo-2-oxopropanoic acid;2-ethoxycarbonyl-1,3-thiazole-4-carboxylic acid;ethyl 2-amino-2-sulfanylideneacetate?
The canonical SMILES for 3-bromo-2-oxopropanoic acid;2-ethoxycarbonyl-1,3-thiazole-4-carboxylic acid;ethyl 2-amino-2-sulfanylideneacetate is CCOC(=O)C(N)=S.CCOC(=O)c1nc(C(=O)O)cs1.O=C(O)C(=O)CBr.
What is the InChIKey of 3-bromo-2-oxopropanoic acid;2-ethoxycarbonyl-1,3-thiazole-4-carboxylic acid;ethyl 2-amino-2-sulfanylideneacetate?
The InChIKey is ADWPGHLWPXSZGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO4S.C4H7NO2S.C3H3BrO3/c1-2-12-7(11)5-8-4(3-13-5)6(9)10;1-2-7-4(6)3(5)8;4-1-2(5)3(6)7/h3H,2H2,1H3,(H,9,10);2H2,1H3,(H2,5,8);1H2,(H,6,7).
What are the key properties of 3-bromo-2-oxopropanoic acid;2-ethoxycarbonyl-1,3-thiazole-4-carboxylic acid;ethyl 2-amino-2-sulfanylideneacetate?
3-bromo-2-oxopropanoic acid;2-ethoxycarbonyl-1,3-thiazole-4-carboxylic acid;ethyl 2-amino-2-sulfanylideneacetate has a molecular weight of 501.33 g/mol, XLogP of 0.89, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-oxopropanoic acid;2-ethoxycarbonyl-1,3-thiazole-4-carboxylic acid;ethyl 2-amino-2-sulfanylideneacetate is sourced from PubChem (CID 157084038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).