3-(acetyloxymethyl)-7-[[2-[4-(carbamohydrazonoylsulfanylmethyl)phenyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C20H23N5O6S2 — CID 57051273

IUPAC3-(acetyloxymethyl)-7-[[2-[4-(carbamohydrazonoylsulfanylmethyl)phenyl]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(NC(=O)Cc3ccc(CSC(N)=NN)cc3)C2SC1
InChIInChI=1S/C20H23N5O6S2/c1-10(26)31-7-13-9-32-18-15(17(28)25(18)16(13)19(29)30)23-14(27)6-11-2-4-12(5-3-11)8-33-20(21)24-22/h2-5,15,18H,6-9,22H2,1H3,(H2,21,24)(H,23,27)(H,29,30)
InChIKeyGISMJKMOLJUAAS-UHFFFAOYSA-N
MW493.57 g/mol
LogP-0.05
Rot. Bonds8

About 3-(acetyloxymethyl)-7-[[2-[4-(carbamohydrazonoylsulfanylmethyl)phenyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

3-(acetyloxymethyl)-7-[[2-[4-(carbamohydrazonoylsulfanylmethyl)phenyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 57051273) has the molecular formula C20H23N5O6S2 and a molecular weight of 493.57 g/mol. Its IUPAC name is 3-(acetyloxymethyl)-7-[[2-[4-(carbamohydrazonoylsulfanylmethyl)phenyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-(acetyloxymethyl)-7-[[2-[4-(carbamohydrazonoylsulfanylmethyl)phenyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID57051273
Molecular FormulaC20H23N5O6S2
Molecular Weight493.57 g/mol
Exact Mass493.11
IUPAC Name3-(acetyloxymethyl)-7-[[2-[4-(carbamohydrazonoylsulfanylmethyl)phenyl]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(NC(=O)Cc3ccc(CSC(N)=NN)cc3)C2SC1
InChIInChI=1S/C20H23N5O6S2/c1-10(26)31-7-13-9-32-18-15(17(28)25(18)16(13)19(29)30)23-14(27)6-11-2-4-12(5-3-11)8-33-20(21)24-22/h2-5,15,18H,6-9,22H2,1H3,(H2,21,24)(H,23,27)(H,29,30)
InChIKeyGISMJKMOLJUAAS-UHFFFAOYSA-N
XLogP-0.05
TPSA177.41 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.57
LogP ≤ 5-0.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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,7R)-3-(acetyloxymethyl)-7-[(2-bromoacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54386342
(6S,7S)-3-[[4-(acetyloxymethyl)phenoxy]methyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 155349422
(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,7R)-8-oxo-3-(3-oxobutanoyloxymethyl)-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70542433
(6S)-7-acetamido-3-(acetyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54497140
sodium 3-(acetyloxymethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 23670477
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
(6R)-3-(acetyloxymethyl)-7-[(2-cyanoacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70626917
(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
(6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[[2-(trifluoromethylsulfanyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 12922763

Frequently Asked Questions

What is the IUPAC name of 3-(acetyloxymethyl)-7-[[2-[4-(carbamohydrazonoylsulfanylmethyl)phenyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of 3-(acetyloxymethyl)-7-[[2-[4-(carbamohydrazonoylsulfanylmethyl)phenyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 57051273) is 3-(acetyloxymethyl)-7-[[2-[4-(carbamohydrazonoylsulfanylmethyl)phenyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for 3-(acetyloxymethyl)-7-[[2-[4-(carbamohydrazonoylsulfanylmethyl)phenyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for 3-(acetyloxymethyl)-7-[[2-[4-(carbamohydrazonoylsulfanylmethyl)phenyl]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(NC(=O)Cc3ccc(CSC(N)=NN)cc3)C2SC1.
What is the InChIKey of 3-(acetyloxymethyl)-7-[[2-[4-(carbamohydrazonoylsulfanylmethyl)phenyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is GISMJKMOLJUAAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O6S2/c1-10(26)31-7-13-9-32-18-15(17(28)25(18)16(13)19(29)30)23-14(27)6-11-2-4-12(5-3-11)8-33-20(21)24-22/h2-5,15,18H,6-9,22H2,1H3,(H2,21,24)(H,23,27)(H,29,30).
What are the key properties of 3-(acetyloxymethyl)-7-[[2-[4-(carbamohydrazonoylsulfanylmethyl)phenyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
3-(acetyloxymethyl)-7-[[2-[4-(carbamohydrazonoylsulfanylmethyl)phenyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 493.57 g/mol, XLogP of -0.05, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(acetyloxymethyl)-7-[[2-[4-(carbamohydrazonoylsulfanylmethyl)phenyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 57051273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).