(1E,2R,3S)-4-hydroxy-1-[(2-hydroxybenzoyl)hydrazinylidene]-2-methyl-3-[(2R)-2-methyl-4-oxoazetidin-1-yl]-4-oxobutane-2-sulfinate

C16H18N3O7S- — CID 156508937

IUPAC(1E,2R,3S)-4-hydroxy-1-[(2-hydroxybenzoyl)hydrazinylidene]-2-methyl-3-[(2R)-2-methyl-4-oxoazetidin-1-yl]-4-oxobutane-2-sulfinate
SMILESC[C@@H]1CC(=O)N1[C@@H](C(=O)O)[C@](C)(/C=N/NC(=O)c1ccccc1O)S(=O)[O-]
InChIInChI=1S/C16H19N3O7S/c1-9-7-12(21)19(9)13(15(23)24)16(2,27(25)26)8-17-18-14(22)10-5-3-4-6-11(10)20/h3-6,8-9,13,20H,7H2,1-2H3,(H,18,22)(H,23,24)(H,25,26)/p-1/b17-8+/t9-,13+,16+/m1/s1
InChIKeyZRXZFYDQZNAKGF-SWLVLZEUSA-M
MW396.40 g/mol
LogP-0.18
Rot. Bonds7

About (1E,2R,3S)-4-hydroxy-1-[(2-hydroxybenzoyl)hydrazinylidene]-2-methyl-3-[(2R)-2-methyl-4-oxoazetidin-1-yl]-4-oxobutane-2-sulfinate

(1E,2R,3S)-4-hydroxy-1-[(2-hydroxybenzoyl)hydrazinylidene]-2-methyl-3-[(2R)-2-methyl-4-oxoazetidin-1-yl]-4-oxobutane-2-sulfinate (PubChem CID 156508937) has the molecular formula C16H18N3O7S- and a molecular weight of 396.40 g/mol. Its IUPAC name is (1E,2R,3S)-4-hydroxy-1-[(2-hydroxybenzoyl)hydrazinylidene]-2-methyl-3-[(2R)-2-methyl-4-oxoazetidin-1-yl]-4-oxobutane-2-sulfinate.

Molecular Properties

Compound Name(1E,2R,3S)-4-hydroxy-1-[(2-hydroxybenzoyl)hydrazinylidene]-2-methyl-3-[(2R)-2-methyl-4-oxoazetidin-1-yl]-4-oxobutane-2-sulfinate
PubChem CID156508937
Molecular FormulaC16H18N3O7S-
Molecular Weight396.40 g/mol
Exact Mass396.09
IUPAC Name(1E,2R,3S)-4-hydroxy-1-[(2-hydroxybenzoyl)hydrazinylidene]-2-methyl-3-[(2R)-2-methyl-4-oxoazetidin-1-yl]-4-oxobutane-2-sulfinate
SMILESC[C@@H]1CC(=O)N1[C@@H](C(=O)O)[C@](C)(/C=N/NC(=O)c1ccccc1O)S(=O)[O-]
InChIInChI=1S/C16H19N3O7S/c1-9-7-12(21)19(9)13(15(23)24)16(2,27(25)26)8-17-18-14(22)10-5-3-4-6-11(10)20/h3-6,8-9,13,20H,7H2,1-2H3,(H,18,22)(H,23,24)(H,25,26)/p-1/b17-8+/t9-,13+,16+/m1/s1
InChIKeyZRXZFYDQZNAKGF-SWLVLZEUSA-M
XLogP-0.18
TPSA159.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 5-0.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S)-4-[4-[(E)-[(2-chloro-3,4-dihydroxybenzoyl)hydrazinylidene]methyl]imidazol-1-yl]-3-methyl-2-[(2R)-2-methyl-4-oxoazetidin-1-yl]-3-sulfinobutanoic acid
CID 156508988
2-hydroxy-N-(2,2,2-trichloroethylideneamino)benzamide
CID 70615404
N-[[3-(4-ethylphenyl)-2,2-dimethylpropylidene]amino]-2-hydroxybenzamide
CID 3995481
N-[(4-tert-butylphenyl)methylideneamino]-2-hydroxybenzamide
CID 793892
2-hydroxy-N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]benzamide
CID 6898776
N-[(R)-tert-butylsulfinyl]-2-hydroxybenzamide
CID 135034526
2-hydroxy-N-[[(2S)-2-methylcyclohexylidene]amino]benzamide
CID 129360183
N-[(E)-benzylideneamino]-2-hydroxybenzamide;2,2,2-trifluoroacetic acid
CID 57397723
2-hydroxy-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]benzamide
CID 135472588
2-hydroxy-N-[(Z)-(2-methylphenyl)methylideneamino]benzamide
CID 5392167
2-hydroxy-N-[(Z)-(5-methylthiophen-2-yl)methylideneamino]benzamide
CID 5417784
N-(benzhydrylideneamino)-2-hydroxybenzamide
CID 24574931

Frequently Asked Questions

What is the IUPAC name of (1E,2R,3S)-4-hydroxy-1-[(2-hydroxybenzoyl)hydrazinylidene]-2-methyl-3-[(2R)-2-methyl-4-oxoazetidin-1-yl]-4-oxobutane-2-sulfinate?
The IUPAC name of (1E,2R,3S)-4-hydroxy-1-[(2-hydroxybenzoyl)hydrazinylidene]-2-methyl-3-[(2R)-2-methyl-4-oxoazetidin-1-yl]-4-oxobutane-2-sulfinate (CID 156508937) is (1E,2R,3S)-4-hydroxy-1-[(2-hydroxybenzoyl)hydrazinylidene]-2-methyl-3-[(2R)-2-methyl-4-oxoazetidin-1-yl]-4-oxobutane-2-sulfinate.
What is the SMILES notation for (1E,2R,3S)-4-hydroxy-1-[(2-hydroxybenzoyl)hydrazinylidene]-2-methyl-3-[(2R)-2-methyl-4-oxoazetidin-1-yl]-4-oxobutane-2-sulfinate?
The canonical SMILES for (1E,2R,3S)-4-hydroxy-1-[(2-hydroxybenzoyl)hydrazinylidene]-2-methyl-3-[(2R)-2-methyl-4-oxoazetidin-1-yl]-4-oxobutane-2-sulfinate is C[C@@H]1CC(=O)N1[C@@H](C(=O)O)[C@](C)(/C=N/NC(=O)c1ccccc1O)S(=O)[O-].
What is the InChIKey of (1E,2R,3S)-4-hydroxy-1-[(2-hydroxybenzoyl)hydrazinylidene]-2-methyl-3-[(2R)-2-methyl-4-oxoazetidin-1-yl]-4-oxobutane-2-sulfinate?
The InChIKey is ZRXZFYDQZNAKGF-SWLVLZEUSA-M. The full InChI is InChI=1S/C16H19N3O7S/c1-9-7-12(21)19(9)13(15(23)24)16(2,27(25)26)8-17-18-14(22)10-5-3-4-6-11(10)20/h3-6,8-9,13,20H,7H2,1-2H3,(H,18,22)(H,23,24)(H,25,26)/p-1/b17-8+/t9-,13+,16+/m1/s1.
What are the key properties of (1E,2R,3S)-4-hydroxy-1-[(2-hydroxybenzoyl)hydrazinylidene]-2-methyl-3-[(2R)-2-methyl-4-oxoazetidin-1-yl]-4-oxobutane-2-sulfinate?
(1E,2R,3S)-4-hydroxy-1-[(2-hydroxybenzoyl)hydrazinylidene]-2-methyl-3-[(2R)-2-methyl-4-oxoazetidin-1-yl]-4-oxobutane-2-sulfinate has a molecular weight of 396.40 g/mol, XLogP of -0.18, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,2R,3S)-4-hydroxy-1-[(2-hydroxybenzoyl)hydrazinylidene]-2-methyl-3-[(2R)-2-methyl-4-oxoazetidin-1-yl]-4-oxobutane-2-sulfinate is sourced from PubChem (CID 156508937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).