(2S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-oxoacetyl]amino]-2-methyl-4-oxoazetidine-1-sulfonic acid

C9H10N4O6S2 — CID 88511334

IUPAC(2S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-oxoacetyl]amino]-2-methyl-4-oxoazetidine-1-sulfonic acid
SMILESC[C@H]1C(NC(=O)C(=O)c2csc(N)n2)C(=O)N1S(=O)(=O)O
InChIInChI=1S/C9H10N4O6S2/c1-3-5(8(16)13(3)21(17,18)19)12-7(15)6(14)4-2-20-9(10)11-4/h2-3,5H,1H3,(H2,10,11)(H,12,15)(H,17,18,19)/t3-,5?/m0/s1
InChIKeyGMNZSLQNGNIMRD-WWLRPLJCSA-N
MW334.34 g/mol
LogP-1.57
Rot. Bonds4

About (2S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-oxoacetyl]amino]-2-methyl-4-oxoazetidine-1-sulfonic acid

(2S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-oxoacetyl]amino]-2-methyl-4-oxoazetidine-1-sulfonic acid (PubChem CID 88511334) has the molecular formula C9H10N4O6S2 and a molecular weight of 334.34 g/mol. Its IUPAC name is (2S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-oxoacetyl]amino]-2-methyl-4-oxoazetidine-1-sulfonic acid.

Molecular Properties

Compound Name(2S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-oxoacetyl]amino]-2-methyl-4-oxoazetidine-1-sulfonic acid
PubChem CID88511334
Molecular FormulaC9H10N4O6S2
Molecular Weight334.34 g/mol
Exact Mass334.00
IUPAC Name(2S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-oxoacetyl]amino]-2-methyl-4-oxoazetidine-1-sulfonic acid
SMILESC[C@H]1C(NC(=O)C(=O)c2csc(N)n2)C(=O)N1S(=O)(=O)O
InChIInChI=1S/C9H10N4O6S2/c1-3-5(8(16)13(3)21(17,18)19)12-7(15)6(14)4-2-20-9(10)11-4/h2-3,5H,1H3,(H2,10,11)(H,12,15)(H,17,18,19)/t3-,5?/m0/s1
InChIKeyGMNZSLQNGNIMRD-WWLRPLJCSA-N
XLogP-1.57
TPSA159.76 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.34
LogP ≤ 5-1.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze (2S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-oxoacetyl]amino]-2-methyl-4-oxoazetidine-1-sulfonic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3S)-2-methyl-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid;hydrochloride
CID 175568359
(2S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-2-methyl-4-oxoazetidine-1-sulfonic acid
CID 91084153
(2S,3S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[2-(3,4-dihydroxyanilino)-2-oxoethoxy]iminoacetyl]amino]-2-methyl-4-oxoazetidine-1-sulfonic acid
CID 56613575
(2S,3S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[1-[2-[2-(carbamoylamino)acetyl]hydrazinyl]-2-methyl-1-oxopropan-2-yl]oxyiminoacetyl]amino]-2-methyl-4-oxoazetidine-1-sulfonic acid
CID 57265066
2-acetyl-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid
CID 88627608
(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
2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(2S,3S)-2-methyl-4-oxo-1-sulfoazetidin-3-yl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid;(2S)-2,6-diaminohexanoic acid;hydrate
CID 142026975
(2R,3R)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-(chloromethyl)-4-oxoazetidine-1-sulfonic acid
CID 88629226
(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-(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

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-oxoacetyl]amino]-2-methyl-4-oxoazetidine-1-sulfonic acid?
The IUPAC name of (2S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-oxoacetyl]amino]-2-methyl-4-oxoazetidine-1-sulfonic acid (CID 88511334) is (2S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-oxoacetyl]amino]-2-methyl-4-oxoazetidine-1-sulfonic acid.
What is the SMILES notation for (2S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-oxoacetyl]amino]-2-methyl-4-oxoazetidine-1-sulfonic acid?
The canonical SMILES for (2S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-oxoacetyl]amino]-2-methyl-4-oxoazetidine-1-sulfonic acid is C[C@H]1C(NC(=O)C(=O)c2csc(N)n2)C(=O)N1S(=O)(=O)O.
What is the InChIKey of (2S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-oxoacetyl]amino]-2-methyl-4-oxoazetidine-1-sulfonic acid?
The InChIKey is GMNZSLQNGNIMRD-WWLRPLJCSA-N. The full InChI is InChI=1S/C9H10N4O6S2/c1-3-5(8(16)13(3)21(17,18)19)12-7(15)6(14)4-2-20-9(10)11-4/h2-3,5H,1H3,(H2,10,11)(H,12,15)(H,17,18,19)/t3-,5?/m0/s1.
What are the key properties of (2S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-oxoacetyl]amino]-2-methyl-4-oxoazetidine-1-sulfonic acid?
(2S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-oxoacetyl]amino]-2-methyl-4-oxoazetidine-1-sulfonic acid has a molecular weight of 334.34 g/mol, XLogP of -1.57, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-oxoacetyl]amino]-2-methyl-4-oxoazetidine-1-sulfonic acid is sourced from PubChem (CID 88511334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).