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

C11H15N5O6S3 — CID 21244945

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

3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-(methylsulfanylmethyl)-4-oxoazetidine-1-sulfonic acid (PubChem CID 21244945) has the molecular formula C11H15N5O6S3 and a molecular weight of 409.47 g/mol. Its IUPAC name is 3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-(methylsulfanylmethyl)-4-oxoazetidine-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-(methylsulfanylmethyl)-4-oxoazetidine-1-sulfonic acid
• PubChem CID: 21244945
• Molecular Formula: C11H15N5O6S3
• Molecular Weight: 409.47 g/mol
• Exact Mass: 409.02
• IUPAC Name: 3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-(methylsulfanylmethyl)-4-oxoazetidine-1-sulfonic acid
• SMILES: CO/N=C(\C(=O)NC1C(=O)N(S(=O)(=O)O)C1CSC)c1csc(N)n1
• InChI: InChI=1S/C11H15N5O6S3/c1-22-15-7(5-3-24-11(12)13-5)9(17)14-8-6(4-23-2)16(10(8)18)25(19,20)21/h3,6,8H,4H2,1-2H3,(H2,12,13)(H,14,17)(H,19,20,21)/b15-7-
• InChIKey: JHODGDMVEVGHCZ-CHHVJCJISA-N
• XLogP: -1.06
• TPSA: 164.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.47
LogP ≤ 5	-1.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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 3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-(methylsulfanylmethyl)-4-oxoazetidine-1-sulfonic acid?

The IUPAC name of 3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-(methylsulfanylmethyl)-4-oxoazetidine-1-sulfonic acid (CID 21244945) is 3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-(methylsulfanylmethyl)-4-oxoazetidine-1-sulfonic acid.

What is the SMILES notation for 3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-(methylsulfanylmethyl)-4-oxoazetidine-1-sulfonic acid?

The canonical SMILES for 3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-(methylsulfanylmethyl)-4-oxoazetidine-1-sulfonic acid is CO/N=C(\C(=O)NC1C(=O)N(S(=O)(=O)O)C1CSC)c1csc(N)n1.

What is the InChIKey of 3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-(methylsulfanylmethyl)-4-oxoazetidine-1-sulfonic acid?

The InChIKey is JHODGDMVEVGHCZ-CHHVJCJISA-N. The full InChI is InChI=1S/C11H15N5O6S3/c1-22-15-7(5-3-24-11(12)13-5)9(17)14-8-6(4-23-2)16(10(8)18)25(19,20)21/h3,6,8H,4H2,1-2H3,(H2,12,13)(H,14,17)(H,19,20,21)/b15-7-.

What are the key properties of 3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-(methylsulfanylmethyl)-4-oxoazetidine-1-sulfonic acid?

3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-(methylsulfanylmethyl)-4-oxoazetidine-1-sulfonic acid has a molecular weight of 409.47 g/mol, XLogP of -1.06, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-(methylsulfanylmethyl)-4-oxoazetidine-1-sulfonic acid is sourced from PubChem (CID 21244945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).