2-[(2-amino-1,3-thiazol-4-yl)methoxyimino]ethanethioic S-acid

C6H7N3O2S2 — CID 154451443

IUPAC2-[(2-amino-1,3-thiazol-4-yl)methoxyimino]ethanethioic S-acid
SMILESNc1nc(CON=CC(=O)S)cs1
InChIInChI=1S/C6H7N3O2S2/c7-6-9-4(3-13-6)2-11-8-1-5(10)12/h1,3H,2H2,(H2,7,9)(H,10,12)
InChIKeyFGEXGVRAEFBIFP-UHFFFAOYSA-N
MW217.27 g/mol
LogP0.68
Rot. Bonds4

About 2-[(2-amino-1,3-thiazol-4-yl)methoxyimino]ethanethioic S-acid

2-[(2-amino-1,3-thiazol-4-yl)methoxyimino]ethanethioic S-acid (PubChem CID 154451443) has the molecular formula C6H7N3O2S2 and a molecular weight of 217.27 g/mol. Its IUPAC name is 2-[(2-amino-1,3-thiazol-4-yl)methoxyimino]ethanethioic S-acid.

Molecular Properties

Compound Name2-[(2-amino-1,3-thiazol-4-yl)methoxyimino]ethanethioic S-acid
PubChem CID154451443
Molecular FormulaC6H7N3O2S2
Molecular Weight217.27 g/mol
Exact Mass217.00
IUPAC Name2-[(2-amino-1,3-thiazol-4-yl)methoxyimino]ethanethioic S-acid
SMILESNc1nc(CON=CC(=O)S)cs1
InChIInChI=1S/C6H7N3O2S2/c7-6-9-4(3-13-6)2-11-8-1-5(10)12/h1,3H,2H2,(H2,7,9)(H,10,12)
InChIKeyFGEXGVRAEFBIFP-UHFFFAOYSA-N
XLogP0.68
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[(2R,3R)-3-[[2-[(2-amino-1,3-thiazol-4-yl)methoxyimino]acetyl]amino]-4-oxo-1-sulfoazetidin-2-yl]sulfanylacetic acid
CID 56624591
2-[(2-amino-1,3-thiazol-4-yl)methoxyimino]-3-oxo-4-(tetrazol-1-yl)butanal
CID 57133896
1-(2-amino-1,3-thiazol-4-yl)propan-2-one
CID 22977217
acetic acid;tris(4-ethyl-1,3-thiazol-2-amine)
CID 173153334
2-(2-amino-1,3-thiazol-4-yl)acetic acid;hydrochloride
CID 13017673
3-(acetyloxymethyl)-7-[[(2E)-2-[(2-amino-1,3-thiazol-4-yl)methoxyimino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 13288065
4-[[ethoxy(methyl)phosphoryl]oxymethyl]-1,3-thiazol-2-amine;methane
CID 160840726
(2-amino-1,3-thiazol-4-yl) 2-(2-methylpropoxyimino)acetate
CID 151561122
2-(2-amino-1,3-thiazol-4-yl)-N-formylacetamide
CID 56988029
N-[(2-amino-1,3-thiazol-4-yl)methyl]acetamide
CID 110717958
methyl 3-[(2-amino-1,3-thiazol-4-yl)methylsulfanyl]propanoate
CID 43617626
N,N-bis(2-amino-2-oxoethyl)-2-(2-amino-1,3-thiazol-4-yl)acetamide
CID 62921565

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-1,3-thiazol-4-yl)methoxyimino]ethanethioic S-acid?
The IUPAC name of 2-[(2-amino-1,3-thiazol-4-yl)methoxyimino]ethanethioic S-acid (CID 154451443) is 2-[(2-amino-1,3-thiazol-4-yl)methoxyimino]ethanethioic S-acid.
What is the SMILES notation for 2-[(2-amino-1,3-thiazol-4-yl)methoxyimino]ethanethioic S-acid?
The canonical SMILES for 2-[(2-amino-1,3-thiazol-4-yl)methoxyimino]ethanethioic S-acid is Nc1nc(CON=CC(=O)S)cs1.
What is the InChIKey of 2-[(2-amino-1,3-thiazol-4-yl)methoxyimino]ethanethioic S-acid?
The InChIKey is FGEXGVRAEFBIFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N3O2S2/c7-6-9-4(3-13-6)2-11-8-1-5(10)12/h1,3H,2H2,(H2,7,9)(H,10,12).
What are the key properties of 2-[(2-amino-1,3-thiazol-4-yl)methoxyimino]ethanethioic S-acid?
2-[(2-amino-1,3-thiazol-4-yl)methoxyimino]ethanethioic S-acid has a molecular weight of 217.27 g/mol, XLogP of 0.68, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-1,3-thiazol-4-yl)methoxyimino]ethanethioic S-acid is sourced from PubChem (CID 154451443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).