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

C11H15N5O6S2 — CID 88647240

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

3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-ethyl-4-oxoazetidine-1-sulfonic acid (PubChem CID 88647240) has the molecular formula C11H15N5O6S2 and a molecular weight of 377.40 g/mol. Its IUPAC name is 3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-ethyl-4-oxoazetidine-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-ethyl-4-oxoazetidine-1-sulfonic acid
• PubChem CID: 88647240
• Molecular Formula: C11H15N5O6S2
• Molecular Weight: 377.40 g/mol
• Exact Mass: 377.05
• IUPAC Name: 3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-ethyl-4-oxoazetidine-1-sulfonic acid
• SMILES: CCC1C(NC(=O)/C(=N\OC)c2csc(N)n2)C(=O)N1S(=O)(=O)O
• InChI: InChI=1S/C11H15N5O6S2/c1-3-6-8(10(18)16(6)24(19,20)21)14-9(17)7(15-22-2)5-4-23-11(12)13-5/h4,6,8H,3H2,1-2H3,(H2,12,13)(H,14,17)(H,19,20,21)/b15-7-
• InChIKey: KADSSPXLTOAMJC-CHHVJCJISA-N
• XLogP: -1.02
• TPSA: 164.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	377.40
LogP ≤ 5	-1.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-ethyl-4-oxoazetidine-1-sulfonic acid?

The IUPAC name of 3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-ethyl-4-oxoazetidine-1-sulfonic acid (CID 88647240) is 3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-ethyl-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-ethyl-4-oxoazetidine-1-sulfonic acid?

The canonical SMILES for 3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-ethyl-4-oxoazetidine-1-sulfonic acid is CCC1C(NC(=O)/C(=N\OC)c2csc(N)n2)C(=O)N1S(=O)(=O)O.

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

The InChIKey is KADSSPXLTOAMJC-CHHVJCJISA-N. The full InChI is InChI=1S/C11H15N5O6S2/c1-3-6-8(10(18)16(6)24(19,20)21)14-9(17)7(15-22-2)5-4-23-11(12)13-5/h4,6,8H,3H2,1-2H3,(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-ethyl-4-oxoazetidine-1-sulfonic acid?

3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-ethyl-4-oxoazetidine-1-sulfonic acid has a molecular weight of 377.40 g/mol, XLogP of -1.02, 6 rotatable bonds, 3 hydrogen bond donors, and 9 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-ethyl-4-oxoazetidine-1-sulfonic acid is sourced from PubChem (CID 88647240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).