(3S,4S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-oxo-4-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]azetidine-1-sulfonic acid

C12H15N9O6S3 — CID 173396458

About (3S,4S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-oxo-4-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]azetidine-1-sulfonic acid

(3S,4S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-oxo-4-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]azetidine-1-sulfonic acid (PubChem CID 173396458) has the molecular formula C12H15N9O6S3 and a molecular weight of 477.51 g/mol. Its IUPAC name is (3S,4S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-oxo-4-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]azetidine-1-sulfonic acid.

Molecular Properties

• Compound Name: (3S,4S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-oxo-4-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]azetidine-1-sulfonic acid
• PubChem CID: 173396458
• Molecular Formula: C12H15N9O6S3
• Molecular Weight: 477.51 g/mol
• Exact Mass: 477.03
• IUPAC Name: (3S,4S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-oxo-4-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]azetidine-1-sulfonic acid
• SMILES: CON=C(C(=O)N[C@@H]1C(=O)N(S(=O)(=O)O)[C@@H]1C(C)Sc1nn[nH]n1)c1csc(N)n1
• InChI: InChI=1S/C12H15N9O6S3/c1-4(29-12-16-19-20-17-12)8-7(10(23)21(8)30(24,25)26)15-9(22)6(18-27-2)5-3-28-11(13)14-5/h3-4,7-8H,1-2H3,(H2,13,14)(H,15,22)(H,24,25,26)(H,16,17,19,20)/t4?,7-,8+/m0/s1
• InChIKey: DPOYSQBEKUOHBN-AFORFTSSSA-N
• XLogP: -1.73
• TPSA: 218.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.51
LogP ≤ 5	-1.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

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'}

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-oxo-4-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]azetidine-1-sulfonic acid?

The IUPAC name of (3S,4S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-oxo-4-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]azetidine-1-sulfonic acid (CID 173396458) is (3S,4S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-oxo-4-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]azetidine-1-sulfonic acid.

What is the SMILES notation for (3S,4S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-oxo-4-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]azetidine-1-sulfonic acid?

The canonical SMILES for (3S,4S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-oxo-4-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]azetidine-1-sulfonic acid is CON=C(C(=O)N[C@@H]1C(=O)N(S(=O)(=O)O)[C@@H]1C(C)Sc1nn[nH]n1)c1csc(N)n1.

What is the InChIKey of (3S,4S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-oxo-4-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]azetidine-1-sulfonic acid?

The InChIKey is DPOYSQBEKUOHBN-AFORFTSSSA-N. The full InChI is InChI=1S/C12H15N9O6S3/c1-4(29-12-16-19-20-17-12)8-7(10(23)21(8)30(24,25)26)15-9(22)6(18-27-2)5-3-28-11(13)14-5/h3-4,7-8H,1-2H3,(H2,13,14)(H,15,22)(H,24,25,26)(H,16,17,19,20)/t4?,7-,8+/m0/s1.

What are the key properties of (3S,4S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-oxo-4-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]azetidine-1-sulfonic acid?

(3S,4S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-oxo-4-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]azetidine-1-sulfonic acid has a molecular weight of 477.51 g/mol, XLogP of -1.73, 8 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-oxo-4-[1-(2H-tetrazol-5-ylsulfanyl)ethyl]azetidine-1-sulfonic acid is sourced from PubChem (CID 173396458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).