(2S,3R)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-(1-methyltetrazol-5-yl)sulfanyl-4-oxoazetidine-1-sulfonic acid

C11H13N9O6S3 — CID 56634630

About (2S,3R)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-(1-methyltetrazol-5-yl)sulfanyl-4-oxoazetidine-1-sulfonic acid

(2S,3R)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-(1-methyltetrazol-5-yl)sulfanyl-4-oxoazetidine-1-sulfonic acid (PubChem CID 56634630) has the molecular formula C11H13N9O6S3 and a molecular weight of 463.48 g/mol. Its IUPAC name is (2S,3R)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-(1-methyltetrazol-5-yl)sulfanyl-4-oxoazetidine-1-sulfonic acid.

Molecular Properties

• Compound Name: (2S,3R)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-(1-methyltetrazol-5-yl)sulfanyl-4-oxoazetidine-1-sulfonic acid
• PubChem CID: 56634630
• Molecular Formula: C11H13N9O6S3
• Molecular Weight: 463.48 g/mol
• Exact Mass: 463.02
• IUPAC Name: (2S,3R)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-(1-methyltetrazol-5-yl)sulfanyl-4-oxoazetidine-1-sulfonic acid
• SMILES: CON=C(C(=O)N[C@@H]1C(=O)N(S(=O)(=O)O)[C@H]1Sc1nnnn1C)c1csc(N)n1
• InChI: InChI=1S/C11H13N9O6S3/c1-19-11(15-17-18-19)28-9-6(8(22)20(9)29(23,24)25)14-7(21)5(16-26-2)4-3-27-10(12)13-4/h3,6,9H,1-2H3,(H2,12,13)(H,14,21)(H,23,24,25)/t6-,9+/m1/s1
• InChIKey: UPUBKXQYXUGAMN-MUWHJKNJSA-N
• XLogP: -2.15
• TPSA: 207.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.48
LogP ≤ 5	-2.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

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 (2S,3R)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-(1-methyltetrazol-5-yl)sulfanyl-4-oxoazetidine-1-sulfonic acid?

The IUPAC name of (2S,3R)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-(1-methyltetrazol-5-yl)sulfanyl-4-oxoazetidine-1-sulfonic acid (CID 56634630) is (2S,3R)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-(1-methyltetrazol-5-yl)sulfanyl-4-oxoazetidine-1-sulfonic acid.

What is the SMILES notation for (2S,3R)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-(1-methyltetrazol-5-yl)sulfanyl-4-oxoazetidine-1-sulfonic acid?

The canonical SMILES for (2S,3R)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-(1-methyltetrazol-5-yl)sulfanyl-4-oxoazetidine-1-sulfonic acid is CON=C(C(=O)N[C@@H]1C(=O)N(S(=O)(=O)O)[C@H]1Sc1nnnn1C)c1csc(N)n1.

What is the InChIKey of (2S,3R)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-(1-methyltetrazol-5-yl)sulfanyl-4-oxoazetidine-1-sulfonic acid?

The InChIKey is UPUBKXQYXUGAMN-MUWHJKNJSA-N. The full InChI is InChI=1S/C11H13N9O6S3/c1-19-11(15-17-18-19)28-9-6(8(22)20(9)29(23,24)25)14-7(21)5(16-26-2)4-3-27-10(12)13-4/h3,6,9H,1-2H3,(H2,12,13)(H,14,21)(H,23,24,25)/t6-,9+/m1/s1.

What are the key properties of (2S,3R)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-(1-methyltetrazol-5-yl)sulfanyl-4-oxoazetidine-1-sulfonic acid?

(2S,3R)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-(1-methyltetrazol-5-yl)sulfanyl-4-oxoazetidine-1-sulfonic acid has a molecular weight of 463.48 g/mol, XLogP of -2.15, 7 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-(1-methyltetrazol-5-yl)sulfanyl-4-oxoazetidine-1-sulfonic acid is sourced from PubChem (CID 56634630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).