[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]oxysulfonyloxymethylidene-dimethylazanium chloride

C9H13ClN4O6S2 — CID 11079252

IUPAC[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]oxysulfonyloxymethylidene-dimethylazanium chloride
SMILESCO/N=C(\C(=O)OS(=O)(=O)OC=[N+](C)C)c1csc(N)n1.[Cl-]
InChIInChI=1S/C9H13N4O6S2.ClH/c1-13(2)5-18-21(15,16)19-8(14)7(12-17-3)6-4-20-9(10)11-6;/h4-5H,1-3H3,(H2,10,11);1H/q+1;/p-1/b12-7-;
InChIKeyGUBMQSHOWRUKHV-OZLKFZLXSA-M
MW372.81 g/mol
LogP-3.82
Rot. Bonds6

About [(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]oxysulfonyloxymethylidene-dimethylazanium chloride

[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]oxysulfonyloxymethylidene-dimethylazanium chloride (PubChem CID 11079252) has the molecular formula C9H13ClN4O6S2 and a molecular weight of 372.81 g/mol. Its IUPAC name is [(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]oxysulfonyloxymethylidene-dimethylazanium chloride.

Molecular Properties

Compound Name[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]oxysulfonyloxymethylidene-dimethylazanium chloride
PubChem CID11079252
Molecular FormulaC9H13ClN4O6S2
Molecular Weight372.81 g/mol
Exact Mass372.00
IUPAC Name[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]oxysulfonyloxymethylidene-dimethylazanium chloride
SMILESCO/N=C(\C(=O)OS(=O)(=O)OC=[N+](C)C)c1csc(N)n1.[Cl-]
InChIInChI=1S/C9H13N4O6S2.ClH/c1-13(2)5-18-21(15,16)19-8(14)7(12-17-3)6-4-20-9(10)11-6;/h4-5H,1-3H3,(H2,10,11);1H/q+1;/p-1/b12-7-;
InChIKeyGUBMQSHOWRUKHV-OZLKFZLXSA-M
XLogP-3.82
TPSA133.18 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.81
LogP ≤ 5-3.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

methylsulfonyl (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetate
CID 90408096
bromo 2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetate
CID 174309981
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
cyclopentyl 2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetate
CID 139881164
(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoethanethioic S-acid;benzene
CID 174852867
formic acid;4-[(Z)-N-methoxy-C-methylcarbonimidoyl]-1,3-thiazol-2-amine
CID 143798534
2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-1-hydroxyethanesulfonic acid
CID 172922618
methyl 2-(2-acetamido-1,3-thiazol-4-yl)-2-methoxyiminoacetate
CID 54179551
1-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-methoxy-2-oxoethylidene]amino]oxycyclopropane-1-carboxylic acid
CID 164916050
2-(2-amino-1,3-thiazol-4-yl)-2-methoxyimino-N-(2-phenylethyl)acetamide
CID 54309029
(2R,3R)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-(hydroxymethyl)-4-oxoazetidine-1-sulfonic acid
CID 88628878

Frequently Asked Questions

What is the IUPAC name of [(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]oxysulfonyloxymethylidene-dimethylazanium chloride?
The IUPAC name of [(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]oxysulfonyloxymethylidene-dimethylazanium chloride (CID 11079252) is [(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]oxysulfonyloxymethylidene-dimethylazanium chloride.
What is the SMILES notation for [(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]oxysulfonyloxymethylidene-dimethylazanium chloride?
The canonical SMILES for [(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]oxysulfonyloxymethylidene-dimethylazanium chloride is CO/N=C(\C(=O)OS(=O)(=O)OC=[N+](C)C)c1csc(N)n1.[Cl-].
What is the InChIKey of [(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]oxysulfonyloxymethylidene-dimethylazanium chloride?
The InChIKey is GUBMQSHOWRUKHV-OZLKFZLXSA-M. The full InChI is InChI=1S/C9H13N4O6S2.ClH/c1-13(2)5-18-21(15,16)19-8(14)7(12-17-3)6-4-20-9(10)11-6;/h4-5H,1-3H3,(H2,10,11);1H/q+1;/p-1/b12-7-;.
What are the key properties of [(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]oxysulfonyloxymethylidene-dimethylazanium chloride?
[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]oxysulfonyloxymethylidene-dimethylazanium chloride has a molecular weight of 372.81 g/mol, XLogP of -3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]oxysulfonyloxymethylidene-dimethylazanium chloride is sourced from PubChem (CID 11079252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).