(2S,3S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-methylsulfonylethoxyimino)acetyl]amino]-2-(carbamoyloxymethyl)-4-oxoazetidine-1-sulfonic acid

C13H18N6O10S3 — CID 57226874

About (2S,3S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-methylsulfonylethoxyimino)acetyl]amino]-2-(carbamoyloxymethyl)-4-oxoazetidine-1-sulfonic acid

(2S,3S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-methylsulfonylethoxyimino)acetyl]amino]-2-(carbamoyloxymethyl)-4-oxoazetidine-1-sulfonic acid (PubChem CID 57226874) has the molecular formula C13H18N6O10S3 and a molecular weight of 514.52 g/mol. Its IUPAC name is (2S,3S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-methylsulfonylethoxyimino)acetyl]amino]-2-(carbamoyloxymethyl)-4-oxoazetidine-1-sulfonic acid.

Molecular Properties

• Compound Name: (2S,3S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-methylsulfonylethoxyimino)acetyl]amino]-2-(carbamoyloxymethyl)-4-oxoazetidine-1-sulfonic acid
• PubChem CID: 57226874
• Molecular Formula: C13H18N6O10S3
• Molecular Weight: 514.52 g/mol
• Exact Mass: 514.02
• IUPAC Name: (2S,3S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-methylsulfonylethoxyimino)acetyl]amino]-2-(carbamoyloxymethyl)-4-oxoazetidine-1-sulfonic acid
• SMILES: CS(=O)(=O)CCON=C(C(=O)N[C@@H]1C(=O)N(S(=O)(=O)O)[C@@H]1COC(N)=O)c1csc(N)n1
• InChI: InChI=1S/C13H18N6O10S3/c1-31(23,24)3-2-29-18-8(6-5-30-12(14)16-6)10(20)17-9-7(4-28-13(15)22)19(11(9)21)32(25,26)27/h5,7,9H,2-4H2,1H3,(H2,14,16)(H2,15,22)(H,17,20)(H,25,26,27)/t7-,9+/m1/s1
• InChIKey: CMEDTBCFSYNELQ-APPZFPTMSA-N
• XLogP: -2.92
• TPSA: 250.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.52
LogP ≤ 5	-2.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-methylsulfonylethoxyimino)acetyl]amino]-2-(carbamoyloxymethyl)-4-oxoazetidine-1-sulfonic acid?

The IUPAC name of (2S,3S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-methylsulfonylethoxyimino)acetyl]amino]-2-(carbamoyloxymethyl)-4-oxoazetidine-1-sulfonic acid (CID 57226874) is (2S,3S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-methylsulfonylethoxyimino)acetyl]amino]-2-(carbamoyloxymethyl)-4-oxoazetidine-1-sulfonic acid.

What is the SMILES notation for (2S,3S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-methylsulfonylethoxyimino)acetyl]amino]-2-(carbamoyloxymethyl)-4-oxoazetidine-1-sulfonic acid?

The canonical SMILES for (2S,3S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-methylsulfonylethoxyimino)acetyl]amino]-2-(carbamoyloxymethyl)-4-oxoazetidine-1-sulfonic acid is CS(=O)(=O)CCON=C(C(=O)N[C@@H]1C(=O)N(S(=O)(=O)O)[C@@H]1COC(N)=O)c1csc(N)n1.

What is the InChIKey of (2S,3S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-methylsulfonylethoxyimino)acetyl]amino]-2-(carbamoyloxymethyl)-4-oxoazetidine-1-sulfonic acid?

The InChIKey is CMEDTBCFSYNELQ-APPZFPTMSA-N. The full InChI is InChI=1S/C13H18N6O10S3/c1-31(23,24)3-2-29-18-8(6-5-30-12(14)16-6)10(20)17-9-7(4-28-13(15)22)19(11(9)21)32(25,26)27/h5,7,9H,2-4H2,1H3,(H2,14,16)(H2,15,22)(H,17,20)(H,25,26,27)/t7-,9+/m1/s1.

What are the key properties of (2S,3S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-methylsulfonylethoxyimino)acetyl]amino]-2-(carbamoyloxymethyl)-4-oxoazetidine-1-sulfonic acid?

(2S,3S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-methylsulfonylethoxyimino)acetyl]amino]-2-(carbamoyloxymethyl)-4-oxoazetidine-1-sulfonic acid has a molecular weight of 514.52 g/mol, XLogP of -2.92, 10 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-methylsulfonylethoxyimino)acetyl]amino]-2-(carbamoyloxymethyl)-4-oxoazetidine-1-sulfonic acid is sourced from PubChem (CID 57226874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).