(6S,7Z)-3-methyl-7-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C13H17N3O5S — CID 70463539

IUPAC(6S,7Z)-3-methyl-7-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC1=C(C(=O)O)N2C(=O)/C(=N/NC(=O)OC(C)(C)C)[C@@H]2SC1
InChIInChI=1S/C13H17N3O5S/c1-6-5-22-10-7(9(17)16(10)8(6)11(18)19)14-15-12(20)21-13(2,3)4/h10H,5H2,1-4H3,(H,15,20)(H,18,19)/b14-7-/t10-/m0/s1
InChIKeyJNCYTGOTIZNLLE-IXIHQHOXSA-N
MW327.36 g/mol
LogP1.14
Rot. Bonds2

About (6S,7Z)-3-methyl-7-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S,7Z)-3-methyl-7-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 70463539) has the molecular formula C13H17N3O5S and a molecular weight of 327.36 g/mol. Its IUPAC name is (6S,7Z)-3-methyl-7-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6S,7Z)-3-methyl-7-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID70463539
Molecular FormulaC13H17N3O5S
Molecular Weight327.36 g/mol
Exact Mass327.09
IUPAC Name(6S,7Z)-3-methyl-7-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC1=C(C(=O)O)N2C(=O)/C(=N/NC(=O)OC(C)(C)C)[C@@H]2SC1
InChIInChI=1S/C13H17N3O5S/c1-6-5-22-10-7(9(17)16(10)8(6)11(18)19)14-15-12(20)21-13(2,3)4/h10H,5H2,1-4H3,(H,15,20)(H,18,19)/b14-7-/t10-/m0/s1
InChIKeyJNCYTGOTIZNLLE-IXIHQHOXSA-N
XLogP1.14
TPSA108.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (6S,7Z)-3-methyl-7-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid with MolForge

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Related Compounds

benzhydryl (6R,7Z)-3-(acetyloxymethyl)-7-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 154502833
3-methyl-7-(4-methylphenyl)sulfanylimino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54323488
tert-butyl (6R,7E)-3-methyl-8-oxo-7-(1-oxopropan-2-ylidene)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 56641345
methyl 3-methyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 12896764
(6S,7S)-7-[[5-carboxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-7-methoxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22796665
(6S)-3-methyl-8-oxo-7-(trimethylsilylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 56606027
(6R,7R)-3-methyl-8-oxo-7-propan-2-yloxy-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 131873008
(6S)-7-amino-7-tert-butyl-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22837335
tert-butyl (7S)-7-amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70089674
tert-butyl N-[(1-cyclopropylpiperidin-4-ylidene)amino]carbamate
CID 67160005
N,N-diethylethanamine;(6R,7R)-3-(hydroxymethyl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 67869107
tert-butyl (6S)-7-amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride
CID 70476007

Frequently Asked Questions

What is the IUPAC name of (6S,7Z)-3-methyl-7-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6S,7Z)-3-methyl-7-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 70463539) is (6S,7Z)-3-methyl-7-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6S,7Z)-3-methyl-7-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6S,7Z)-3-methyl-7-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC1=C(C(=O)O)N2C(=O)/C(=N/NC(=O)OC(C)(C)C)[C@@H]2SC1.
What is the InChIKey of (6S,7Z)-3-methyl-7-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is JNCYTGOTIZNLLE-IXIHQHOXSA-N. The full InChI is InChI=1S/C13H17N3O5S/c1-6-5-22-10-7(9(17)16(10)8(6)11(18)19)14-15-12(20)21-13(2,3)4/h10H,5H2,1-4H3,(H,15,20)(H,18,19)/b14-7-/t10-/m0/s1.
What are the key properties of (6S,7Z)-3-methyl-7-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6S,7Z)-3-methyl-7-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 327.36 g/mol, XLogP of 1.14, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7Z)-3-methyl-7-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 70463539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).