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

C14H16N8O7S3 — CID 54424086

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

3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]acetyl]amino]-2-oxoazetidine-1-sulfonic acid (PubChem CID 54424086) has the molecular formula C14H16N8O7S3 and a molecular weight of 504.53 g/mol. Its IUPAC name is 3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]acetyl]amino]-2-oxoazetidine-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]acetyl]amino]-2-oxoazetidine-1-sulfonic acid
• PubChem CID: 54424086
• Molecular Formula: C14H16N8O7S3
• Molecular Weight: 504.53 g/mol
• Exact Mass: 504.03
• IUPAC Name: 3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]acetyl]amino]-2-oxoazetidine-1-sulfonic acid
• SMILES: CON=C(C(=O)NC(C(=O)NC1CN(S(=O)(=O)O)C1=O)c1csc(N)n1)c1csc(N)n1
• InChI: InChI=1S/C14H16N8O7S3/c1-29-21-9(7-4-31-14(16)19-7)11(24)20-8(6-3-30-13(15)18-6)10(23)17-5-2-22(12(5)25)32(26,27)28/h3-5,8H,2H2,1H3,(H2,15,18)(H2,16,19)(H,17,23)(H,20,24)(H,26,27,28)
• InChIKey: WCVUECXKGXJMGN-UHFFFAOYSA-N
• XLogP: -1.90
• TPSA: 232.29 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.53
LogP ≤ 5	-1.90
H-Bond Donors ≤ 5	5
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 3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]acetyl]amino]-2-oxoazetidine-1-sulfonic acid?

The IUPAC name of 3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]acetyl]amino]-2-oxoazetidine-1-sulfonic acid (CID 54424086) is 3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]acetyl]amino]-2-oxoazetidine-1-sulfonic acid.

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

The canonical SMILES for 3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]acetyl]amino]-2-oxoazetidine-1-sulfonic acid is CON=C(C(=O)NC(C(=O)NC1CN(S(=O)(=O)O)C1=O)c1csc(N)n1)c1csc(N)n1.

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

The InChIKey is WCVUECXKGXJMGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N8O7S3/c1-29-21-9(7-4-31-14(16)19-7)11(24)20-8(6-3-30-13(15)18-6)10(23)17-5-2-22(12(5)25)32(26,27)28/h3-5,8H,2H2,1H3,(H2,15,18)(H2,16,19)(H,17,23)(H,20,24)(H,26,27,28).

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

3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]acetyl]amino]-2-oxoazetidine-1-sulfonic acid has a molecular weight of 504.53 g/mol, XLogP of -1.90, 8 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]acetyl]amino]-2-oxoazetidine-1-sulfonic acid is sourced from PubChem (CID 54424086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).