2-[[1-(2-aminoethyl)triazol-4-yl]methyl]-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-propan-2-yloxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid

C16H23N9O6S2 — CID 123564038

About 2-[[1-(2-aminoethyl)triazol-4-yl]methyl]-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-propan-2-yloxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid

2-[[1-(2-aminoethyl)triazol-4-yl]methyl]-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-propan-2-yloxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid (PubChem CID 123564038) has the molecular formula C16H23N9O6S2 and a molecular weight of 501.55 g/mol. Its IUPAC name is 2-[[1-(2-aminoethyl)triazol-4-yl]methyl]-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-propan-2-yloxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid.

Molecular Properties

• Compound Name: 2-[[1-(2-aminoethyl)triazol-4-yl]methyl]-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-propan-2-yloxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid
• PubChem CID: 123564038
• Molecular Formula: C16H23N9O6S2
• Molecular Weight: 501.55 g/mol
• Exact Mass: 501.12
• IUPAC Name: 2-[[1-(2-aminoethyl)triazol-4-yl]methyl]-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-propan-2-yloxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid
• SMILES: CC(C)ON=C(C(=O)NC1C(=O)N(S(=O)(=O)O)C1Cc1cn(CCN)nn1)c1csc(N)n1
• InChI: InChI=1S/C16H23N9O6S2/c1-8(2)31-22-12(10-7-32-16(18)19-10)14(26)20-13-11(25(15(13)27)33(28,29)30)5-9-6-24(4-3-17)23-21-9/h6-8,11,13H,3-5,17H2,1-2H3,(H2,18,19)(H,20,26)(H,28,29,30)
• InChIKey: GEMJAOYXDNGVDJ-UHFFFAOYSA-N
• XLogP: -1.85
• TPSA: 221.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.55
LogP ≤ 5	-1.85
H-Bond Donors ≤ 5	4
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 2-[[1-(2-aminoethyl)triazol-4-yl]methyl]-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-propan-2-yloxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid?

The IUPAC name of 2-[[1-(2-aminoethyl)triazol-4-yl]methyl]-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-propan-2-yloxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid (CID 123564038) is 2-[[1-(2-aminoethyl)triazol-4-yl]methyl]-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-propan-2-yloxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid.

What is the SMILES notation for 2-[[1-(2-aminoethyl)triazol-4-yl]methyl]-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-propan-2-yloxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid?

The canonical SMILES for 2-[[1-(2-aminoethyl)triazol-4-yl]methyl]-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-propan-2-yloxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid is CC(C)ON=C(C(=O)NC1C(=O)N(S(=O)(=O)O)C1Cc1cn(CCN)nn1)c1csc(N)n1.

What is the InChIKey of 2-[[1-(2-aminoethyl)triazol-4-yl]methyl]-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-propan-2-yloxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid?

The InChIKey is GEMJAOYXDNGVDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N9O6S2/c1-8(2)31-22-12(10-7-32-16(18)19-10)14(26)20-13-11(25(15(13)27)33(28,29)30)5-9-6-24(4-3-17)23-21-9/h6-8,11,13H,3-5,17H2,1-2H3,(H2,18,19)(H,20,26)(H,28,29,30).

What are the key properties of 2-[[1-(2-aminoethyl)triazol-4-yl]methyl]-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-propan-2-yloxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid?

2-[[1-(2-aminoethyl)triazol-4-yl]methyl]-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-propan-2-yloxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid has a molecular weight of 501.55 g/mol, XLogP of -1.85, 10 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-(2-aminoethyl)triazol-4-yl]methyl]-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-propan-2-yloxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid is sourced from PubChem (CID 123564038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).