2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-1-hydroxyethanesulfonic acid

C8H12N4O6S2 — CID 172922618

IUPAC2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-1-hydroxyethanesulfonic acid
SMILESCO/N=C(\C(=O)NCC(O)S(=O)(=O)O)c1csc(N)n1
InChIInChI=1S/C8H12N4O6S2/c1-18-12-6(4-3-19-8(9)11-4)7(14)10-2-5(13)20(15,16)17/h3,5,13H,2H2,1H3,(H2,9,11)(H,10,14)(H,15,16,17)/b12-6-
InChIKeyMCPCAZNTYDHBEB-SDQBBNPISA-N
MW324.34 g/mol
LogP-1.60
Rot. Bonds6

About 2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-1-hydroxyethanesulfonic acid

2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-1-hydroxyethanesulfonic acid (PubChem CID 172922618) has the molecular formula C8H12N4O6S2 and a molecular weight of 324.34 g/mol. Its IUPAC name is 2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-1-hydroxyethanesulfonic acid.

Molecular Properties

Compound Name2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-1-hydroxyethanesulfonic acid
PubChem CID172922618
Molecular FormulaC8H12N4O6S2
Molecular Weight324.34 g/mol
Exact Mass324.02
IUPAC Name2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-1-hydroxyethanesulfonic acid
SMILESCO/N=C(\C(=O)NCC(O)S(=O)(=O)O)c1csc(N)n1
InChIInChI=1S/C8H12N4O6S2/c1-18-12-6(4-3-19-8(9)11-4)7(14)10-2-5(13)20(15,16)17/h3,5,13H,2H2,1H3,(H2,9,11)(H,10,14)(H,15,16,17)/b12-6-
InChIKeyMCPCAZNTYDHBEB-SDQBBNPISA-N
XLogP-1.60
TPSA164.20 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 5-1.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

disodium;2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[(2-hydroxy-2-sulfonatoethyl)amino]-2-oxoethylidene]amino]oxy-2-methylpropanoate
CID 172919093
2-(2-amino-1,3-thiazol-4-yl)-2-methoxyimino-N-(2-phenylethyl)acetamide
CID 54309029
2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetamide
CID 53423102
1-(2-amino-1,3-thiazol-4-yl)-1-methoxyiminopropan-2-one
CID 74007850
methylsulfonyl (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetate
CID 90408096
(2R,3R)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-(hydroxymethyl)-4-oxoazetidine-1-sulfonic acid
CID 88628878
(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoethanethioic S-acid;benzene
CID 174852867
3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-ethyl-4-oxoazetidine-1-sulfonic acid
CID 88647240
bromo 2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetate
CID 174309981
(2R,3R)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-(chloromethyl)-4-oxoazetidine-1-sulfonic acid
CID 88629226
3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-(fluoromethyl)-4-oxoazetidine-1-sulfonic acid
CID 19992087
(2R,3S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-(nitrosomethyl)-4-oxoazetidine-1-sulfonic acid
CID 57194232

Frequently Asked Questions

What is the IUPAC name of 2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-1-hydroxyethanesulfonic acid?
The IUPAC name of 2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-1-hydroxyethanesulfonic acid (CID 172922618) is 2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-1-hydroxyethanesulfonic acid.
What is the SMILES notation for 2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-1-hydroxyethanesulfonic acid?
The canonical SMILES for 2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-1-hydroxyethanesulfonic acid is CO/N=C(\C(=O)NCC(O)S(=O)(=O)O)c1csc(N)n1.
What is the InChIKey of 2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-1-hydroxyethanesulfonic acid?
The InChIKey is MCPCAZNTYDHBEB-SDQBBNPISA-N. The full InChI is InChI=1S/C8H12N4O6S2/c1-18-12-6(4-3-19-8(9)11-4)7(14)10-2-5(13)20(15,16)17/h3,5,13H,2H2,1H3,(H2,9,11)(H,10,14)(H,15,16,17)/b12-6-.
What are the key properties of 2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-1-hydroxyethanesulfonic acid?
2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-1-hydroxyethanesulfonic acid has a molecular weight of 324.34 g/mol, XLogP of -1.60, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-1-hydroxyethanesulfonic acid is sourced from PubChem (CID 172922618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).