(2S,3R,4E)-4-[(2-chloro-3,4-dimethoxybenzoyl)hydrazinylidene]-3-methyl-2-[(2R)-2-methyl-4-oxoazetidin-1-yl]-3-sulfinobutanoic acid

C18H22ClN3O8S — CID 156508892

IUPAC(2S,3R,4E)-4-[(2-chloro-3,4-dimethoxybenzoyl)hydrazinylidene]-3-methyl-2-[(2R)-2-methyl-4-oxoazetidin-1-yl]-3-sulfinobutanoic acid
SMILESCOc1ccc(C(=O)N/N=C/[C@@](C)([C@H](C(=O)O)N2C(=O)C[C@H]2C)S(=O)O)c(Cl)c1OC
InChIInChI=1S/C18H22ClN3O8S/c1-9-7-12(23)22(9)15(17(25)26)18(2,31(27)28)8-20-21-16(24)10-5-6-11(29-3)14(30-4)13(10)19/h5-6,8-9,15H,7H2,1-4H3,(H,21,24)(H,25,26)(H,27,28)/b20-8+/t9-,15+,18+/m1/s1
InChIKeyBYHGRHNUGXCNLR-XHQBGQQZSA-N
MW475.91 g/mol
LogP1.13
Rot. Bonds9

About (2S,3R,4E)-4-[(2-chloro-3,4-dimethoxybenzoyl)hydrazinylidene]-3-methyl-2-[(2R)-2-methyl-4-oxoazetidin-1-yl]-3-sulfinobutanoic acid

(2S,3R,4E)-4-[(2-chloro-3,4-dimethoxybenzoyl)hydrazinylidene]-3-methyl-2-[(2R)-2-methyl-4-oxoazetidin-1-yl]-3-sulfinobutanoic acid (PubChem CID 156508892) has the molecular formula C18H22ClN3O8S and a molecular weight of 475.91 g/mol. Its IUPAC name is (2S,3R,4E)-4-[(2-chloro-3,4-dimethoxybenzoyl)hydrazinylidene]-3-methyl-2-[(2R)-2-methyl-4-oxoazetidin-1-yl]-3-sulfinobutanoic acid.

Molecular Properties

Compound Name(2S,3R,4E)-4-[(2-chloro-3,4-dimethoxybenzoyl)hydrazinylidene]-3-methyl-2-[(2R)-2-methyl-4-oxoazetidin-1-yl]-3-sulfinobutanoic acid
PubChem CID156508892
Molecular FormulaC18H22ClN3O8S
Molecular Weight475.91 g/mol
Exact Mass475.08
IUPAC Name(2S,3R,4E)-4-[(2-chloro-3,4-dimethoxybenzoyl)hydrazinylidene]-3-methyl-2-[(2R)-2-methyl-4-oxoazetidin-1-yl]-3-sulfinobutanoic acid
SMILESCOc1ccc(C(=O)N/N=C/[C@@](C)([C@H](C(=O)O)N2C(=O)C[C@H]2C)S(=O)O)c(Cl)c1OC
InChIInChI=1S/C18H22ClN3O8S/c1-9-7-12(23)22(9)15(17(25)26)18(2,31(27)28)8-20-21-16(24)10-5-6-11(29-3)14(30-4)13(10)19/h5-6,8-9,15H,7H2,1-4H3,(H,21,24)(H,25,26)(H,27,28)/b20-8+/t9-,15+,18+/m1/s1
InChIKeyBYHGRHNUGXCNLR-XHQBGQQZSA-N
XLogP1.13
TPSA154.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.91
LogP ≤ 51.13
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

(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
2,3,4-trimethoxy-N-[(8-methyl-8-azabicyclo[3.2.1]octan-3-ylidene)amino]benzamide
CID 153408978
2-(2-chloro-3,4-dimethoxyphenyl)-2-(3-methylpiperazin-1-yl)acetic acid
CID 83979245
2-(2-chloro-3,4-dimethoxyphenyl)-2-(2,4-dimethylpiperazin-1-yl)acetic acid
CID 83979249
(2S)-2-[2-[(Z)-[(2-chlorobenzoyl)hydrazinylidene]methyl]-6-methoxyphenoxy]propanoic acid
CID 126239591
tert-butyl N-[3-[(2,3,4-trimethoxybenzoyl)amino]cyclobutyl]carbamate
CID 146142219
2-chloro-N-[(E)-(4-methoxynaphthalen-1-yl)methylideneamino]benzamide
CID 6870033
2-(2-chloro-3,4-dimethoxyphenyl)-2-(4-ethylpiperazin-1-yl)acetic acid
CID 83979248
methyl 4-amino-3-(2-chloro-3,4-dimethoxyphenyl)-4-methylpentanoate
CID 66097974
methyl 4-(2-chloro-3,4-dimethoxyphenyl)-4-oxobutanoate
CID 63631326
N-[(Z)-(2-chloro-3,4-dimethoxyphenyl)methylideneamino]-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide
CID 110511110
(1Z)-2-chloro-N-hydroxy-3,4-dimethoxybenzenecarboximidoyl chloride
CID 106892052

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4E)-4-[(2-chloro-3,4-dimethoxybenzoyl)hydrazinylidene]-3-methyl-2-[(2R)-2-methyl-4-oxoazetidin-1-yl]-3-sulfinobutanoic acid?
The IUPAC name of (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) is (2S,3R,4E)-4-[(2-chloro-3,4-dimethoxybenzoyl)hydrazinylidene]-3-methyl-2-[(2R)-2-methyl-4-oxoazetidin-1-yl]-3-sulfinobutanoic acid.
What is the SMILES notation for (2S,3R,4E)-4-[(2-chloro-3,4-dimethoxybenzoyl)hydrazinylidene]-3-methyl-2-[(2R)-2-methyl-4-oxoazetidin-1-yl]-3-sulfinobutanoic acid?
The canonical SMILES for (2S,3R,4E)-4-[(2-chloro-3,4-dimethoxybenzoyl)hydrazinylidene]-3-methyl-2-[(2R)-2-methyl-4-oxoazetidin-1-yl]-3-sulfinobutanoic acid is COc1ccc(C(=O)N/N=C/[C@@](C)([C@H](C(=O)O)N2C(=O)C[C@H]2C)S(=O)O)c(Cl)c1OC.
What is the InChIKey of (2S,3R,4E)-4-[(2-chloro-3,4-dimethoxybenzoyl)hydrazinylidene]-3-methyl-2-[(2R)-2-methyl-4-oxoazetidin-1-yl]-3-sulfinobutanoic acid?
The InChIKey is BYHGRHNUGXCNLR-XHQBGQQZSA-N. The full InChI is InChI=1S/C18H22ClN3O8S/c1-9-7-12(23)22(9)15(17(25)26)18(2,31(27)28)8-20-21-16(24)10-5-6-11(29-3)14(30-4)13(10)19/h5-6,8-9,15H,7H2,1-4H3,(H,21,24)(H,25,26)(H,27,28)/b20-8+/t9-,15+,18+/m1/s1.
What are the key properties of (2S,3R,4E)-4-[(2-chloro-3,4-dimethoxybenzoyl)hydrazinylidene]-3-methyl-2-[(2R)-2-methyl-4-oxoazetidin-1-yl]-3-sulfinobutanoic acid?
(2S,3R,4E)-4-[(2-chloro-3,4-dimethoxybenzoyl)hydrazinylidene]-3-methyl-2-[(2R)-2-methyl-4-oxoazetidin-1-yl]-3-sulfinobutanoic acid has a molecular weight of 475.91 g/mol, XLogP of 1.13, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4E)-4-[(2-chloro-3,4-dimethoxybenzoyl)hydrazinylidene]-3-methyl-2-[(2R)-2-methyl-4-oxoazetidin-1-yl]-3-sulfinobutanoic acid is sourced from PubChem (CID 156508892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).