(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

C20H22ClN5O8S — CID 156508988

IUPAC(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
SMILESC[C@@H]1CC(=O)N1[C@@H](C(=O)O)[C@](C)(Cn1cnc(/C=N/NC(=O)c2ccc(O)c(O)c2Cl)c1)S(=O)O
InChIInChI=1S/C20H22ClN5O8S/c1-10-5-14(28)26(10)17(19(31)32)20(2,35(33)34)8-25-7-11(22-9-25)6-23-24-18(30)12-3-4-13(27)16(29)15(12)21/h3-4,6-7,9-10,17,27,29H,5,8H2,1-2H3,(H,24,30)(H,31,32)(H,33,34)/b23-6+/t10-,17+,20+/m1/s1
InChIKeyOYTRSMHQSDNFEW-TVVFLGOVSA-N
MW527.94 g/mol
LogP0.77
Rot. Bonds9

About (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

(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 (PubChem CID 156508988) has the molecular formula C20H22ClN5O8S and a molecular weight of 527.94 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID156508988
Molecular FormulaC20H22ClN5O8S
Molecular Weight527.94 g/mol
Exact Mass527.09
IUPAC Name(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
SMILESC[C@@H]1CC(=O)N1[C@@H](C(=O)O)[C@](C)(Cn1cnc(/C=N/NC(=O)c2ccc(O)c(O)c2Cl)c1)S(=O)O
InChIInChI=1S/C20H22ClN5O8S/c1-10-5-14(28)26(10)17(19(31)32)20(2,35(33)34)8-25-7-11(22-9-25)6-23-24-18(30)12-3-4-13(27)16(29)15(12)21/h3-4,6-7,9-10,17,27,29H,5,8H2,1-2H3,(H,24,30)(H,31,32)(H,33,34)/b23-6+/t10-,17+,20+/m1/s1
InChIKeyOYTRSMHQSDNFEW-TVVFLGOVSA-N
XLogP0.77
TPSA194.65 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.94
LogP ≤ 50.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'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,3R,4E)-4-[(2-chloro-3,4-dimethoxybenzoyl)hydrazinylidene]-3-methyl-2-[(2R)-2-methyl-4-oxoazetidin-1-yl]-3-sulfinobutanoic acid
CID 156508892
(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
(1E,2R,3S)-1-[[(2S)-2-[(3,4-dihydroxybenzoyl)amino]propanoyl]hydrazinylidene]-4-hydroxy-2-methyl-3-[(2R)-2-methyl-4-oxoazetidin-1-yl]-4-oxobutane-2-sulfinate
CID 156508967
N-[(E)-(2,4-dichlorophenyl)methylideneamino]-2,3,4-trihydroxybenzamide
CID 71557223
2-chloro-N-[(2-ethoxyphenyl)methylideneamino]benzamide
CID 904314
1-[(4-tert-butylphenyl)methyl]-N-[(Z)-(2-hydroxyphenyl)methylideneamino]-2-oxopyridine-3-carboxamide
CID 136874589
2-chloro-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-4-methylbenzamide
CID 135905932
4-chloro-1,5-dimethyl-N-[(E)-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]methylideneamino]pyrazole-3-carboxamide
CID 119056066
2-chloro-N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]benzamide
CID 135578299
N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-1,3-diphenylpyrazole-4-carboxamide
CID 135794969
5-chloro-N-[(E)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-hydroxybenzamide
CID 135784386
N-[(Z)-(3-chloro-4-hydroxyphenyl)methylideneamino]-2-oxo-1-propan-2-ylpyridine-3-carboxamide
CID 136874449

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]1CC(=O)N1[C@@H](C(=O)O)[C@](C)(Cn1cnc(/C=N/NC(=O)c2ccc(O)c(O)c2Cl)c1)S(=O)O.
What is the InChIKey of (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?
The InChIKey is OYTRSMHQSDNFEW-TVVFLGOVSA-N. The full InChI is InChI=1S/C20H22ClN5O8S/c1-10-5-14(28)26(10)17(19(31)32)20(2,35(33)34)8-25-7-11(22-9-25)6-23-24-18(30)12-3-4-13(27)16(29)15(12)21/h3-4,6-7,9-10,17,27,29H,5,8H2,1-2H3,(H,24,30)(H,31,32)(H,33,34)/b23-6+/t10-,17+,20+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 527.94 g/mol, XLogP of 0.77, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 156508988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).