(3R,4R)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-oxo-4-[(2-thiophen-2-ylacetyl)oxymethyl]azetidine-1-sulfonic acid

C16H17N5O8S3 — CID 88649626

About (3R,4R)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-oxo-4-[(2-thiophen-2-ylacetyl)oxymethyl]azetidine-1-sulfonic acid

(3R,4R)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-oxo-4-[(2-thiophen-2-ylacetyl)oxymethyl]azetidine-1-sulfonic acid (PubChem CID 88649626) has the molecular formula C16H17N5O8S3 and a molecular weight of 503.54 g/mol. Its IUPAC name is (3R,4R)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-oxo-4-[(2-thiophen-2-ylacetyl)oxymethyl]azetidine-1-sulfonic acid.

Molecular Properties

• Compound Name: (3R,4R)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-oxo-4-[(2-thiophen-2-ylacetyl)oxymethyl]azetidine-1-sulfonic acid
• PubChem CID: 88649626
• Molecular Formula: C16H17N5O8S3
• Molecular Weight: 503.54 g/mol
• Exact Mass: 503.02
• IUPAC Name: (3R,4R)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-oxo-4-[(2-thiophen-2-ylacetyl)oxymethyl]azetidine-1-sulfonic acid
• SMILES: CON=C(C(=O)N[C@H]1C(=O)N(S(=O)(=O)O)[C@H]1COC(=O)Cc1cccs1)c1csc(N)n1
• InChI: InChI=1S/C16H17N5O8S3/c1-28-20-12(9-7-31-16(17)18-9)14(23)19-13-10(21(15(13)24)32(25,26)27)6-29-11(22)5-8-3-2-4-30-8/h2-4,7,10,13H,5-6H2,1H3,(H2,17,18)(H,19,23)(H,25,26,27)/t10-,13+/m0/s1
• InChIKey: CYUFUDUKAOTNBZ-GXFFZTMASA-N
• XLogP: -0.58
• TPSA: 190.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.54
LogP ≤ 5	-0.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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 (3R,4R)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-oxo-4-[(2-thiophen-2-ylacetyl)oxymethyl]azetidine-1-sulfonic acid?

The IUPAC name of (3R,4R)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-oxo-4-[(2-thiophen-2-ylacetyl)oxymethyl]azetidine-1-sulfonic acid (CID 88649626) is (3R,4R)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-oxo-4-[(2-thiophen-2-ylacetyl)oxymethyl]azetidine-1-sulfonic acid.

What is the SMILES notation for (3R,4R)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-oxo-4-[(2-thiophen-2-ylacetyl)oxymethyl]azetidine-1-sulfonic acid?

The canonical SMILES for (3R,4R)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-oxo-4-[(2-thiophen-2-ylacetyl)oxymethyl]azetidine-1-sulfonic acid is CON=C(C(=O)N[C@H]1C(=O)N(S(=O)(=O)O)[C@H]1COC(=O)Cc1cccs1)c1csc(N)n1.

What is the InChIKey of (3R,4R)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-oxo-4-[(2-thiophen-2-ylacetyl)oxymethyl]azetidine-1-sulfonic acid?

The InChIKey is CYUFUDUKAOTNBZ-GXFFZTMASA-N. The full InChI is InChI=1S/C16H17N5O8S3/c1-28-20-12(9-7-31-16(17)18-9)14(23)19-13-10(21(15(13)24)32(25,26)27)6-29-11(22)5-8-3-2-4-30-8/h2-4,7,10,13H,5-6H2,1H3,(H2,17,18)(H,19,23)(H,25,26,27)/t10-,13+/m0/s1.

What are the key properties of (3R,4R)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-oxo-4-[(2-thiophen-2-ylacetyl)oxymethyl]azetidine-1-sulfonic acid?

(3R,4R)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-oxo-4-[(2-thiophen-2-ylacetyl)oxymethyl]azetidine-1-sulfonic acid has a molecular weight of 503.54 g/mol, XLogP of -0.58, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-oxo-4-[(2-thiophen-2-ylacetyl)oxymethyl]azetidine-1-sulfonic acid is sourced from PubChem (CID 88649626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).