(2R,3R)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-(methylcarbamoyl)-4-oxoazetidine-1-sulfonic acid

C11H14N6O7S2 — CID 88627832

IUPAC(2R,3R)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-(methylcarbamoyl)-4-oxoazetidine-1-sulfonic acid
SMILESCNC(=O)[C@H]1[C@@H](NC(=O)C(=NOC)c2csc(N)n2)C(=O)N1S(=O)(=O)O
InChIInChI=1S/C11H14N6O7S2/c1-13-9(19)7-6(10(20)17(7)26(21,22)23)15-8(18)5(16-24-2)4-3-25-11(12)14-4/h3,6-7H,1-2H3,(H2,12,14)(H,13,19)(H,15,18)(H,21,22,23)/t6-,7-/m1/s1
InChIKeyGZTOLNSFEFJWTL-RNFRBKRXSA-N
MW406.40 g/mol
LogP-2.68
Rot. Bonds6

About (2R,3R)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-(methylcarbamoyl)-4-oxoazetidine-1-sulfonic acid

(2R,3R)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-(methylcarbamoyl)-4-oxoazetidine-1-sulfonic acid (PubChem CID 88627832) has the molecular formula C11H14N6O7S2 and a molecular weight of 406.40 g/mol. Its IUPAC name is (2R,3R)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-(methylcarbamoyl)-4-oxoazetidine-1-sulfonic acid.

Molecular Properties

Compound Name(2R,3R)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-(methylcarbamoyl)-4-oxoazetidine-1-sulfonic acid
PubChem CID88627832
Molecular FormulaC11H14N6O7S2
Molecular Weight406.40 g/mol
Exact Mass406.04
IUPAC Name(2R,3R)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-(methylcarbamoyl)-4-oxoazetidine-1-sulfonic acid
SMILESCNC(=O)[C@H]1[C@@H](NC(=O)C(=NOC)c2csc(N)n2)C(=O)N1S(=O)(=O)O
InChIInChI=1S/C11H14N6O7S2/c1-13-9(19)7-6(10(20)17(7)26(21,22)23)15-8(18)5(16-24-2)4-3-25-11(12)14-4/h3,6-7H,1-2H3,(H2,12,14)(H,13,19)(H,15,18)(H,21,22,23)/t6-,7-/m1/s1
InChIKeyGZTOLNSFEFJWTL-RNFRBKRXSA-N
XLogP-2.68
TPSA193.38 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.40
LogP ≤ 5-2.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze (2R,3R)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-(methylcarbamoyl)-4-oxoazetidine-1-sulfonic acid with MolForge

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Launch Full Analysis

Related Compounds

2-acetyl-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid
CID 88627608
sodium;(2S,3S)-2-(3-amino-3-oxoprop-1-en-2-yl)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid;hydride
CID 173391978
(2R,3R)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-(hydroxymethyl)-4-oxoazetidine-1-sulfonic acid
CID 88628878
3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-ethyl-4-oxoazetidine-1-sulfonic acid
CID 88647240
(2R,3S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-(nitrosomethyl)-4-oxoazetidine-1-sulfonic acid
CID 57194232
(2R,3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-ethynyl-4-oxoazetidine-1-sulfonic acid
CID 88615525
(2R,3R)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-(chloromethyl)-4-oxoazetidine-1-sulfonic acid
CID 88629226
3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-(fluoromethyl)-4-oxoazetidine-1-sulfonic acid
CID 19992087
2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3S)-2-methoxycarbonyl-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid
CID 86740445
2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2R,3R)-2-methoxycarbonyl-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid
CID 54021152
3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-oxo-4-phenylazetidine-1-sulfonic acid
CID 88647997
3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-(methylsulfanylmethyl)-4-oxoazetidine-1-sulfonic acid
CID 21244945

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-(methylcarbamoyl)-4-oxoazetidine-1-sulfonic acid?
The IUPAC name of (2R,3R)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-(methylcarbamoyl)-4-oxoazetidine-1-sulfonic acid (CID 88627832) is (2R,3R)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-(methylcarbamoyl)-4-oxoazetidine-1-sulfonic acid.
What is the SMILES notation for (2R,3R)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-(methylcarbamoyl)-4-oxoazetidine-1-sulfonic acid?
The canonical SMILES for (2R,3R)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-(methylcarbamoyl)-4-oxoazetidine-1-sulfonic acid is CNC(=O)[C@H]1[C@@H](NC(=O)C(=NOC)c2csc(N)n2)C(=O)N1S(=O)(=O)O.
What is the InChIKey of (2R,3R)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-(methylcarbamoyl)-4-oxoazetidine-1-sulfonic acid?
The InChIKey is GZTOLNSFEFJWTL-RNFRBKRXSA-N. The full InChI is InChI=1S/C11H14N6O7S2/c1-13-9(19)7-6(10(20)17(7)26(21,22)23)15-8(18)5(16-24-2)4-3-25-11(12)14-4/h3,6-7H,1-2H3,(H2,12,14)(H,13,19)(H,15,18)(H,21,22,23)/t6-,7-/m1/s1.
What are the key properties of (2R,3R)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-(methylcarbamoyl)-4-oxoazetidine-1-sulfonic acid?
(2R,3R)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-(methylcarbamoyl)-4-oxoazetidine-1-sulfonic acid has a molecular weight of 406.40 g/mol, XLogP of -2.68, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-(methylcarbamoyl)-4-oxoazetidine-1-sulfonic acid is sourced from PubChem (CID 88627832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).