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

C10H12N6O7S2 — CID 57194232

IUPAC(2R,3S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-(nitrosomethyl)-4-oxoazetidine-1-sulfonic acid
SMILESCON=C(C(=O)N[C@@H]1C(=O)N(S(=O)(=O)O)[C@@H]1CN=O)c1csc(N)n1
InChIInChI=1S/C10H12N6O7S2/c1-23-15-6(4-3-24-10(11)13-4)8(17)14-7-5(2-12-19)16(9(7)18)25(20,21)22/h3,5,7H,2H2,1H3,(H2,11,13)(H,14,17)(H,20,21,22)/t5-,7+/m1/s1
InChIKeyIEKDDAKPAZJYPR-VDTYLAMSSA-N
MW392.38 g/mol
LogP-1.66
Rot. Bonds7

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

(2R,3S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-(nitrosomethyl)-4-oxoazetidine-1-sulfonic acid (PubChem CID 57194232) has the molecular formula C10H12N6O7S2 and a molecular weight of 392.38 g/mol. Its IUPAC name is (2R,3S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-(nitrosomethyl)-4-oxoazetidine-1-sulfonic acid.

Molecular Properties

Compound Name(2R,3S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-(nitrosomethyl)-4-oxoazetidine-1-sulfonic acid
PubChem CID57194232
Molecular FormulaC10H12N6O7S2
Molecular Weight392.38 g/mol
Exact Mass392.02
IUPAC Name(2R,3S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-(nitrosomethyl)-4-oxoazetidine-1-sulfonic acid
SMILESCON=C(C(=O)N[C@@H]1C(=O)N(S(=O)(=O)O)[C@@H]1CN=O)c1csc(N)n1
InChIInChI=1S/C10H12N6O7S2/c1-23-15-6(4-3-24-10(11)13-4)8(17)14-7-5(2-12-19)16(9(7)18)25(20,21)22/h3,5,7H,2H2,1H3,(H2,11,13)(H,14,17)(H,20,21,22)/t5-,7+/m1/s1
InChIKeyIEKDDAKPAZJYPR-VDTYLAMSSA-N
XLogP-1.66
TPSA193.71 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.38
LogP ≤ 5-1.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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'}

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Related Compounds

(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,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
3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-(methylsulfanylmethyl)-4-oxoazetidine-1-sulfonic acid
CID 21244945
sodium;2-(acetyloxymethyl)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid;hydride
CID 173396556
(3S,4S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-oxo-4-propylazetidine-1-sulfonic acid;N,N-diethylethanamine
CID 88615593
2-[[2-[(2S,3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-4-oxo-1-sulfoazetidin-2-yl]acetyl]amino]acetic acid
CID 177385413
2-acetyl-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid
CID 88627608
2-[[3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-4-oxo-1-sulfoazetidin-2-yl]methoxyimino]acetic acid
CID 54347523
(2S,3R)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-(benzamidomethyl)-4-oxoazetidine-1-sulfonic acid
CID 57266958
(2R,3R)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-(methylcarbamoyl)-4-oxoazetidine-1-sulfonic acid
CID 88627832

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-(nitrosomethyl)-4-oxoazetidine-1-sulfonic acid?
The IUPAC name of (2R,3S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-(nitrosomethyl)-4-oxoazetidine-1-sulfonic acid (CID 57194232) is (2R,3S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-(nitrosomethyl)-4-oxoazetidine-1-sulfonic acid.
What is the SMILES notation for (2R,3S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-(nitrosomethyl)-4-oxoazetidine-1-sulfonic acid?
The canonical SMILES for (2R,3S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-(nitrosomethyl)-4-oxoazetidine-1-sulfonic acid is CON=C(C(=O)N[C@@H]1C(=O)N(S(=O)(=O)O)[C@@H]1CN=O)c1csc(N)n1.
What is the InChIKey of (2R,3S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-(nitrosomethyl)-4-oxoazetidine-1-sulfonic acid?
The InChIKey is IEKDDAKPAZJYPR-VDTYLAMSSA-N. The full InChI is InChI=1S/C10H12N6O7S2/c1-23-15-6(4-3-24-10(11)13-4)8(17)14-7-5(2-12-19)16(9(7)18)25(20,21)22/h3,5,7H,2H2,1H3,(H2,11,13)(H,14,17)(H,20,21,22)/t5-,7+/m1/s1.
What are the key properties of (2R,3S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-(nitrosomethyl)-4-oxoazetidine-1-sulfonic acid?
(2R,3S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-(nitrosomethyl)-4-oxoazetidine-1-sulfonic acid has a molecular weight of 392.38 g/mol, XLogP of -1.66, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-(nitrosomethyl)-4-oxoazetidine-1-sulfonic acid is sourced from PubChem (CID 57194232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).