3-[[(2Z)-2-(2,2-dichloroacetyl)oxyimino-2-thiophen-2-ylacetyl]amino]-2-oxoazetidine-1-sulfonic acid

C11H9Cl2N3O7S2 — CID 88627317

IUPAC3-[[(2Z)-2-(2,2-dichloroacetyl)oxyimino-2-thiophen-2-ylacetyl]amino]-2-oxoazetidine-1-sulfonic acid
SMILESO=C(NC1CN(S(=O)(=O)O)C1=O)/C(=N/OC(=O)C(Cl)Cl)c1cccs1
InChIInChI=1S/C11H9Cl2N3O7S2/c12-8(13)11(19)23-15-7(6-2-1-3-24-6)9(17)14-5-4-16(10(5)18)25(20,21)22/h1-3,5,8H,4H2,(H,14,17)(H,20,21,22)/b15-7+
InChIKeyZCEVLCARHUWJNR-VIZOYTHASA-N
MW430.25 g/mol
LogP-0.07
Rot. Bonds6

About 3-[[(2Z)-2-(2,2-dichloroacetyl)oxyimino-2-thiophen-2-ylacetyl]amino]-2-oxoazetidine-1-sulfonic acid

3-[[(2Z)-2-(2,2-dichloroacetyl)oxyimino-2-thiophen-2-ylacetyl]amino]-2-oxoazetidine-1-sulfonic acid (PubChem CID 88627317) has the molecular formula C11H9Cl2N3O7S2 and a molecular weight of 430.25 g/mol. Its IUPAC name is 3-[[(2Z)-2-(2,2-dichloroacetyl)oxyimino-2-thiophen-2-ylacetyl]amino]-2-oxoazetidine-1-sulfonic acid.

Molecular Properties

Compound Name3-[[(2Z)-2-(2,2-dichloroacetyl)oxyimino-2-thiophen-2-ylacetyl]amino]-2-oxoazetidine-1-sulfonic acid
PubChem CID88627317
Molecular FormulaC11H9Cl2N3O7S2
Molecular Weight430.25 g/mol
Exact Mass428.93
IUPAC Name3-[[(2Z)-2-(2,2-dichloroacetyl)oxyimino-2-thiophen-2-ylacetyl]amino]-2-oxoazetidine-1-sulfonic acid
SMILESO=C(NC1CN(S(=O)(=O)O)C1=O)/C(=N/OC(=O)C(Cl)Cl)c1cccs1
InChIInChI=1S/C11H9Cl2N3O7S2/c12-8(13)11(19)23-15-7(6-2-1-3-24-6)9(17)14-5-4-16(10(5)18)25(20,21)22/h1-3,5,8H,4H2,(H,14,17)(H,20,21,22)/b15-7+
InChIKeyZCEVLCARHUWJNR-VIZOYTHASA-N
XLogP-0.07
TPSA142.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.25
LogP ≤ 5-0.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 3-[[(2Z)-2-(2,2-dichloroacetyl)oxyimino-2-thiophen-2-ylacetyl]amino]-2-oxoazetidine-1-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6R,7R)-3-(acetyloxymethyl)-7-[[2-(2,2-dichloroacetyl)oxyimino-2-thiophen-2-ylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 131711801
3-[[2-[[2-(carbamoylamino)-2-thiophen-2-ylacetyl]amino]-2-phenylacetyl]amino]-2-oxoazetidine-1-sulfonic acid
CID 21244591
(2S,3S)-3-[[(2Z)-2-(2-aminoethoxyimino)-2-thiophen-2-ylacetyl]amino]-2-methyl-4-oxoazetidine-1-sulfonic acid
CID 15458133
3-[[2-[5-[(2,2-dichloroacetyl)amino]-1,3-oxazol-4-yl]-2-methoxyiminoacetyl]amino]-2-oxoazetidine-1-sulfonic acid
CID 173434599
sodium;3-[[2-(1,3-dioxoisoindol-2-yl)-2-thiophen-2-ylacetyl]amino]-2-oxoazetidine-1-sulfonic acid;hydride
CID 173396352
sodium;hydride;2-oxo-3-[(2-oxo-2-phenylacetyl)amino]azetidine-1-sulfonic acid
CID 173396661
potassium (3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-oxoazetidine-1-sulfonate
CID 23680750
3-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-thiophen-2-ylacetyl]amino]-2-oxoazetidine-1-sulfonic acid
CID 12834627
3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]acetyl]amino]-2-oxoazetidine-1-sulfonic acid
CID 54424086
(2S,3S)-3-[[(2E)-2-[(1,5-dihydroxy-4-oxo-2-pyridinyl)methoxyimino]-2-thiophen-2-ylacetyl]amino]-2-methyl-4-oxoazetidine-1-sulfonic acid
CID 5482495
(6S,7R)-3-(acetyloxymethyl)-7-[[2-(2-chloroethylcarbamoyloxyimino)-2-thiophen-2-ylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 57229207
3-[[(2R)-2-[[2-(2,6-dichlorophenyl)-2-sulfanylacetyl]amino]-2-phenylacetyl]amino]-2-oxoazetidine-1-sulfonic acid
CID 158650599

Frequently Asked Questions

What is the IUPAC name of 3-[[(2Z)-2-(2,2-dichloroacetyl)oxyimino-2-thiophen-2-ylacetyl]amino]-2-oxoazetidine-1-sulfonic acid?
The IUPAC name of 3-[[(2Z)-2-(2,2-dichloroacetyl)oxyimino-2-thiophen-2-ylacetyl]amino]-2-oxoazetidine-1-sulfonic acid (CID 88627317) is 3-[[(2Z)-2-(2,2-dichloroacetyl)oxyimino-2-thiophen-2-ylacetyl]amino]-2-oxoazetidine-1-sulfonic acid.
What is the SMILES notation for 3-[[(2Z)-2-(2,2-dichloroacetyl)oxyimino-2-thiophen-2-ylacetyl]amino]-2-oxoazetidine-1-sulfonic acid?
The canonical SMILES for 3-[[(2Z)-2-(2,2-dichloroacetyl)oxyimino-2-thiophen-2-ylacetyl]amino]-2-oxoazetidine-1-sulfonic acid is O=C(NC1CN(S(=O)(=O)O)C1=O)/C(=N/OC(=O)C(Cl)Cl)c1cccs1.
What is the InChIKey of 3-[[(2Z)-2-(2,2-dichloroacetyl)oxyimino-2-thiophen-2-ylacetyl]amino]-2-oxoazetidine-1-sulfonic acid?
The InChIKey is ZCEVLCARHUWJNR-VIZOYTHASA-N. The full InChI is InChI=1S/C11H9Cl2N3O7S2/c12-8(13)11(19)23-15-7(6-2-1-3-24-6)9(17)14-5-4-16(10(5)18)25(20,21)22/h1-3,5,8H,4H2,(H,14,17)(H,20,21,22)/b15-7+.
What are the key properties of 3-[[(2Z)-2-(2,2-dichloroacetyl)oxyimino-2-thiophen-2-ylacetyl]amino]-2-oxoazetidine-1-sulfonic acid?
3-[[(2Z)-2-(2,2-dichloroacetyl)oxyimino-2-thiophen-2-ylacetyl]amino]-2-oxoazetidine-1-sulfonic acid has a molecular weight of 430.25 g/mol, XLogP of -0.07, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2Z)-2-(2,2-dichloroacetyl)oxyimino-2-thiophen-2-ylacetyl]amino]-2-oxoazetidine-1-sulfonic acid is sourced from PubChem (CID 88627317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).