3-(acetyloxymethyl)-7-[3-[(E)-1-(4-chlorophenyl)ethylideneamino]oxypropanoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C21H22ClN3O7S — CID 15627926

IUPAC3-(acetyloxymethyl)-7-[3-[(E)-1-(4-chlorophenyl)ethylideneamino]oxypropanoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)CCO/N=C(\C)c3ccc(Cl)cc3)C2SC1
InChIInChI=1S/C21H22ClN3O7S/c1-11(13-3-5-15(22)6-4-13)24-32-8-7-16(27)23-17-19(28)25-18(21(29)30)14(9-31-12(2)26)10-33-20(17)25/h3-6,17,20H,7-10H2,1-2H3,(H,23,27)(H,29,30)/b24-11+
InChIKeyWCMBHINJUROAKA-BHGWPJFGSA-N
MW495.94 g/mol
LogP1.77
Rot. Bonds9

About 3-(acetyloxymethyl)-7-[3-[(E)-1-(4-chlorophenyl)ethylideneamino]oxypropanoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

3-(acetyloxymethyl)-7-[3-[(E)-1-(4-chlorophenyl)ethylideneamino]oxypropanoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 15627926) has the molecular formula C21H22ClN3O7S and a molecular weight of 495.94 g/mol. Its IUPAC name is 3-(acetyloxymethyl)-7-[3-[(E)-1-(4-chlorophenyl)ethylideneamino]oxypropanoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-(acetyloxymethyl)-7-[3-[(E)-1-(4-chlorophenyl)ethylideneamino]oxypropanoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID15627926
Molecular FormulaC21H22ClN3O7S
Molecular Weight495.94 g/mol
Exact Mass495.09
IUPAC Name3-(acetyloxymethyl)-7-[3-[(E)-1-(4-chlorophenyl)ethylideneamino]oxypropanoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)CCO/N=C(\C)c3ccc(Cl)cc3)C2SC1
InChIInChI=1S/C21H22ClN3O7S/c1-11(13-3-5-15(22)6-4-13)24-32-8-7-16(27)23-17-19(28)25-18(21(29)30)14(9-31-12(2)26)10-33-20(17)25/h3-6,17,20H,7-10H2,1-2H3,(H,23,27)(H,29,30)/b24-11+
InChIKeyWCMBHINJUROAKA-BHGWPJFGSA-N
XLogP1.77
TPSA134.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.94
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(6R,7S)-3-(acetyloxymethyl)-7-[(4-chloro-3-oxobutanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22819002
(6S,7R)-3-(acetyloxymethyl)-7-[(2-bromoacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54386342
(6R,7R)-3-(acetyloxymethyl)-7-[[2-amino-2-(4-chlorophenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22794064
(6R,7R)-3-(acetyloxymethyl)-7-[[(2E)-2-[(4-chlorophenyl)methoxyimino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 10528261
(6S)-3-(acetyloxymethyl)-7-(4-carboxybutanoylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 18650185
(6R)-3-(acetyloxymethyl)-7-[(2-cyanoacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70626917
sodium;(6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydride
CID 173320621
(6S)-7-acetamido-3-(acetyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54497140
(6R,7R)-3-(acetyloxymethyl)-7-benzamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 14168143
(6S)-3-(acetyloxymethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22793888
(6R,7R)-3-(acetyloxymethyl)-7-[[2-[2-(aminomethyl)cyclohexen-1-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22788554
(6R,7S)-3-(acetyloxymethyl)-7-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propanoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 41302920

Frequently Asked Questions

What is the IUPAC name of 3-(acetyloxymethyl)-7-[3-[(E)-1-(4-chlorophenyl)ethylideneamino]oxypropanoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of 3-(acetyloxymethyl)-7-[3-[(E)-1-(4-chlorophenyl)ethylideneamino]oxypropanoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 15627926) is 3-(acetyloxymethyl)-7-[3-[(E)-1-(4-chlorophenyl)ethylideneamino]oxypropanoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for 3-(acetyloxymethyl)-7-[3-[(E)-1-(4-chlorophenyl)ethylideneamino]oxypropanoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for 3-(acetyloxymethyl)-7-[3-[(E)-1-(4-chlorophenyl)ethylideneamino]oxypropanoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)CCO/N=C(\C)c3ccc(Cl)cc3)C2SC1.
What is the InChIKey of 3-(acetyloxymethyl)-7-[3-[(E)-1-(4-chlorophenyl)ethylideneamino]oxypropanoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is WCMBHINJUROAKA-BHGWPJFGSA-N. The full InChI is InChI=1S/C21H22ClN3O7S/c1-11(13-3-5-15(22)6-4-13)24-32-8-7-16(27)23-17-19(28)25-18(21(29)30)14(9-31-12(2)26)10-33-20(17)25/h3-6,17,20H,7-10H2,1-2H3,(H,23,27)(H,29,30)/b24-11+.
What are the key properties of 3-(acetyloxymethyl)-7-[3-[(E)-1-(4-chlorophenyl)ethylideneamino]oxypropanoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
3-(acetyloxymethyl)-7-[3-[(E)-1-(4-chlorophenyl)ethylideneamino]oxypropanoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 495.94 g/mol, XLogP of 1.77, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(acetyloxymethyl)-7-[3-[(E)-1-(4-chlorophenyl)ethylideneamino]oxypropanoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 15627926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).