(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

C19H18ClN3O7S — CID 10528261

IUPAC(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
SMILESCC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C=N/OCc3ccc(Cl)cc3)[C@H]2SC1
InChIInChI=1S/C19H18ClN3O7S/c1-10(24)29-8-12-9-31-18-15(17(26)23(18)16(12)19(27)28)22-14(25)6-21-30-7-11-2-4-13(20)5-3-11/h2-6,15,18H,7-9H2,1H3,(H,22,25)(H,27,28)/b21-6+/t15-,18-/m1/s1
InChIKeyALTFLODHRFKGAG-ONVNRCQMSA-N
MW467.89 g/mol
LogP1.14
Rot. Bonds8

About (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

(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 (PubChem CID 10528261) has the molecular formula C19H18ClN3O7S and a molecular weight of 467.89 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10528261
Molecular FormulaC19H18ClN3O7S
Molecular Weight467.89 g/mol
Exact Mass467.06
IUPAC Name(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
SMILESCC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C=N/OCc3ccc(Cl)cc3)[C@H]2SC1
InChIInChI=1S/C19H18ClN3O7S/c1-10(24)29-8-12-9-31-18-15(17(26)23(18)16(12)19(27)28)22-14(25)6-21-30-7-11-2-4-13(20)5-3-11/h2-6,15,18H,7-9H2,1H3,(H,22,25)(H,27,28)/b21-6+/t15-,18-/m1/s1
InChIKeyALTFLODHRFKGAG-ONVNRCQMSA-N
XLogP1.14
TPSA134.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.89
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(6R,7R)-3-(acetyloxymethyl)-7-[[(2E)-2-[(3-methoxyphenyl)methoxyimino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 10790254
(6R,7R)-3-(acetyloxymethyl)-7-[[(2E)-2-[(2-methoxyphenyl)methoxyimino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 10742742
3-(acetyloxymethyl)-7-[[(2E)-2-[(2-amino-1,3-thiazol-4-yl)methoxyimino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 13288065
(6R,7R)-3-(acetyloxymethyl)-7-[[2-(1,3-dithiolan-2-ylimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54193402
(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)-8-oxo-7-[[(E)-3-phenylprop-2-enoyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 11361640
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
(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)-8-oxo-7-[(2-sulfinylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 154413050
3-(acetyloxymethyl)-7-[[2-[4-(chloromethyl)anilino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 154004387
(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
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C=N/OCc3ccc(Cl)cc3)[C@H]2SC1.
What is the InChIKey of (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?
The InChIKey is ALTFLODHRFKGAG-ONVNRCQMSA-N. The full InChI is InChI=1S/C19H18ClN3O7S/c1-10(24)29-8-12-9-31-18-15(17(26)23(18)16(12)19(27)28)22-14(25)6-21-30-7-11-2-4-13(20)5-3-11/h2-6,15,18H,7-9H2,1H3,(H,22,25)(H,27,28)/b21-6+/t15-,18-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 467.89 g/mol, XLogP of 1.14, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 10528261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).