3-[[2-[5-[(2,2-dichloroacetyl)amino]-1,3-oxazol-4-yl]-2-methoxyiminoacetyl]amino]-2-oxoazetidine-1-sulfonic acid

C11H11Cl2N5O8S — CID 173434599

IUPAC3-[[2-[5-[(2,2-dichloroacetyl)amino]-1,3-oxazol-4-yl]-2-methoxyiminoacetyl]amino]-2-oxoazetidine-1-sulfonic acid
SMILESCON=C(C(=O)NC1CN(S(=O)(=O)O)C1=O)c1ncoc1NC(=O)C(Cl)Cl
InChIInChI=1S/C11H11Cl2N5O8S/c1-25-17-5(6-10(26-3-14-6)16-9(20)7(12)13)8(19)15-4-2-18(11(4)21)27(22,23)24/h3-4,7H,2H2,1H3,(H,15,19)(H,16,20)(H,22,23,24)
InChIKeyWVLCXCYAVNFMQM-UHFFFAOYSA-N
MW444.21 g/mol
LogP-1.10
Rot. Bonds7

About 3-[[2-[5-[(2,2-dichloroacetyl)amino]-1,3-oxazol-4-yl]-2-methoxyiminoacetyl]amino]-2-oxoazetidine-1-sulfonic acid

3-[[2-[5-[(2,2-dichloroacetyl)amino]-1,3-oxazol-4-yl]-2-methoxyiminoacetyl]amino]-2-oxoazetidine-1-sulfonic acid (PubChem CID 173434599) has the molecular formula C11H11Cl2N5O8S and a molecular weight of 444.21 g/mol. Its IUPAC name is 3-[[2-[5-[(2,2-dichloroacetyl)amino]-1,3-oxazol-4-yl]-2-methoxyiminoacetyl]amino]-2-oxoazetidine-1-sulfonic acid.

Molecular Properties

Compound Name3-[[2-[5-[(2,2-dichloroacetyl)amino]-1,3-oxazol-4-yl]-2-methoxyiminoacetyl]amino]-2-oxoazetidine-1-sulfonic acid
PubChem CID173434599
Molecular FormulaC11H11Cl2N5O8S
Molecular Weight444.21 g/mol
Exact Mass442.97
IUPAC Name3-[[2-[5-[(2,2-dichloroacetyl)amino]-1,3-oxazol-4-yl]-2-methoxyiminoacetyl]amino]-2-oxoazetidine-1-sulfonic acid
SMILESCON=C(C(=O)NC1CN(S(=O)(=O)O)C1=O)c1ncoc1NC(=O)C(Cl)Cl
InChIInChI=1S/C11H11Cl2N5O8S/c1-25-17-5(6-10(26-3-14-6)16-9(20)7(12)13)8(19)15-4-2-18(11(4)21)27(22,23)24/h3-4,7H,2H2,1H3,(H,15,19)(H,16,20)(H,22,23,24)
InChIKeyWVLCXCYAVNFMQM-UHFFFAOYSA-N
XLogP-1.10
TPSA180.50 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.21
LogP ≤ 5-1.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

sodium 3-[[2-(5-acetamido-2-chloro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-oxoazetidine-1-sulfonate
CID 173440382
3-[[(2Z)-2-(2,2-dichloroacetyl)oxyimino-2-thiophen-2-ylacetyl]amino]-2-oxoazetidine-1-sulfonic acid
CID 88627317
sodium 3-[(2-methoxyimino-2-phenylacetyl)amino]-2-oxoazetidine-1-sulfonate
CID 173396218
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
potassium (3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-oxoazetidine-1-sulfonate
CID 23680750
sodium;hydride;2-oxo-3-[(2-oxo-2-phenylacetyl)amino]azetidine-1-sulfonic acid
CID 173396661
(2R,3R)-3-[[(2Z)-2-[5-chloro-2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-2-methoxycarbonyl-4-oxoazetidine-1-sulfonic acid
CID 88628840
2-[5-[(2,2-dichloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetic acid
CID 173368755
sodium 3-[[2-[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-2-phenylacetyl]amino]-2-oxoazetidine-1-sulfonate
CID 88628859
2-acetyl-3-[[(2Z)-2-[2-(2-amino-1-chloro-2-oxoethyl)-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid
CID 88706131
(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyimino-N-[1-(methylsulfonylcarbamothioyl)-2-oxoazetidin-3-yl]acetamide
CID 23322455
(2R,3R)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-(methylcarbamoyl)-4-oxoazetidine-1-sulfonic acid
CID 88627832

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[5-[(2,2-dichloroacetyl)amino]-1,3-oxazol-4-yl]-2-methoxyiminoacetyl]amino]-2-oxoazetidine-1-sulfonic acid?
The IUPAC name of 3-[[2-[5-[(2,2-dichloroacetyl)amino]-1,3-oxazol-4-yl]-2-methoxyiminoacetyl]amino]-2-oxoazetidine-1-sulfonic acid (CID 173434599) is 3-[[2-[5-[(2,2-dichloroacetyl)amino]-1,3-oxazol-4-yl]-2-methoxyiminoacetyl]amino]-2-oxoazetidine-1-sulfonic acid.
What is the SMILES notation for 3-[[2-[5-[(2,2-dichloroacetyl)amino]-1,3-oxazol-4-yl]-2-methoxyiminoacetyl]amino]-2-oxoazetidine-1-sulfonic acid?
The canonical SMILES for 3-[[2-[5-[(2,2-dichloroacetyl)amino]-1,3-oxazol-4-yl]-2-methoxyiminoacetyl]amino]-2-oxoazetidine-1-sulfonic acid is CON=C(C(=O)NC1CN(S(=O)(=O)O)C1=O)c1ncoc1NC(=O)C(Cl)Cl.
What is the InChIKey of 3-[[2-[5-[(2,2-dichloroacetyl)amino]-1,3-oxazol-4-yl]-2-methoxyiminoacetyl]amino]-2-oxoazetidine-1-sulfonic acid?
The InChIKey is WVLCXCYAVNFMQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Cl2N5O8S/c1-25-17-5(6-10(26-3-14-6)16-9(20)7(12)13)8(19)15-4-2-18(11(4)21)27(22,23)24/h3-4,7H,2H2,1H3,(H,15,19)(H,16,20)(H,22,23,24).
What are the key properties of 3-[[2-[5-[(2,2-dichloroacetyl)amino]-1,3-oxazol-4-yl]-2-methoxyiminoacetyl]amino]-2-oxoazetidine-1-sulfonic acid?
3-[[2-[5-[(2,2-dichloroacetyl)amino]-1,3-oxazol-4-yl]-2-methoxyiminoacetyl]amino]-2-oxoazetidine-1-sulfonic acid has a molecular weight of 444.21 g/mol, XLogP of -1.10, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[5-[(2,2-dichloroacetyl)amino]-1,3-oxazol-4-yl]-2-methoxyiminoacetyl]amino]-2-oxoazetidine-1-sulfonic acid is sourced from PubChem (CID 173434599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).