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

C11H11N5O6S2 — CID 88615525

IUPAC(2R,3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-ethynyl-4-oxoazetidine-1-sulfonic acid
SMILESC#C[C@@H]1[C@H](NC(=O)/C(=N\OC)c2csc(N)n2)C(=O)N1S(=O)(=O)O
InChIInChI=1S/C11H11N5O6S2/c1-3-6-8(10(18)16(6)24(19,20)21)14-9(17)7(15-22-2)5-4-23-11(12)13-5/h1,4,6,8H,2H3,(H2,12,13)(H,14,17)(H,19,20,21)/b15-7-/t6-,8+/m1/s1
InChIKeyGFQRAYFTDGUNFQ-WIDWHOJOSA-N
MW373.37 g/mol
LogP-1.79
Rot. Bonds5

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

(2R,3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-ethynyl-4-oxoazetidine-1-sulfonic acid (PubChem CID 88615525) has the molecular formula C11H11N5O6S2 and a molecular weight of 373.37 g/mol. Its IUPAC name is (2R,3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-ethynyl-4-oxoazetidine-1-sulfonic acid.

Molecular Properties

Compound Name(2R,3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-ethynyl-4-oxoazetidine-1-sulfonic acid
PubChem CID88615525
Molecular FormulaC11H11N5O6S2
Molecular Weight373.37 g/mol
Exact Mass373.02
IUPAC Name(2R,3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-ethynyl-4-oxoazetidine-1-sulfonic acid
SMILESC#C[C@@H]1[C@H](NC(=O)/C(=N\OC)c2csc(N)n2)C(=O)N1S(=O)(=O)O
InChIInChI=1S/C11H11N5O6S2/c1-3-6-8(10(18)16(6)24(19,20)21)14-9(17)7(15-22-2)5-4-23-11(12)13-5/h1,4,6,8H,2H3,(H2,12,13)(H,14,17)(H,19,20,21)/b15-7-/t6-,8+/m1/s1
InChIKeyGFQRAYFTDGUNFQ-WIDWHOJOSA-N
XLogP-1.79
TPSA164.28 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.37
LogP ≤ 5-1.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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

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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
2-acetyl-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid
CID 88627608
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-(methylcarbamoyl)-4-oxoazetidine-1-sulfonic acid
CID 88627832
(2R,3S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-(nitrosomethyl)-4-oxoazetidine-1-sulfonic acid
CID 57194232
(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-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
2-[(2S,3R)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-4-oxo-1-sulfoazetidin-2-yl]sulfanylacetic acid
CID 88754857
(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
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

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-ethynyl-4-oxoazetidine-1-sulfonic acid?
The IUPAC name of (2R,3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-ethynyl-4-oxoazetidine-1-sulfonic acid (CID 88615525) is (2R,3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-ethynyl-4-oxoazetidine-1-sulfonic acid.
What is the SMILES notation for (2R,3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-ethynyl-4-oxoazetidine-1-sulfonic acid?
The canonical SMILES for (2R,3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-ethynyl-4-oxoazetidine-1-sulfonic acid is C#C[C@@H]1[C@H](NC(=O)/C(=N\OC)c2csc(N)n2)C(=O)N1S(=O)(=O)O.
What is the InChIKey of (2R,3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-ethynyl-4-oxoazetidine-1-sulfonic acid?
The InChIKey is GFQRAYFTDGUNFQ-WIDWHOJOSA-N. The full InChI is InChI=1S/C11H11N5O6S2/c1-3-6-8(10(18)16(6)24(19,20)21)14-9(17)7(15-22-2)5-4-23-11(12)13-5/h1,4,6,8H,2H3,(H2,12,13)(H,14,17)(H,19,20,21)/b15-7-/t6-,8+/m1/s1.
What are the key properties of (2R,3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-ethynyl-4-oxoazetidine-1-sulfonic acid?
(2R,3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-ethynyl-4-oxoazetidine-1-sulfonic acid has a molecular weight of 373.37 g/mol, XLogP of -1.79, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-ethynyl-4-oxoazetidine-1-sulfonic acid is sourced from PubChem (CID 88615525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).