sodium 3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-oxoazetidine-1-sulfonate

C15H18N7NaO8S2 — CID 88629749

About sodium 3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-oxoazetidine-1-sulfonate

sodium 3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-oxoazetidine-1-sulfonate (PubChem CID 88629749) has the molecular formula C15H18N7NaO8S2 and a molecular weight of 511.47 g/mol. Its IUPAC name is sodium 3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-oxoazetidine-1-sulfonate.

Molecular Properties

• Compound Name: sodium 3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-oxoazetidine-1-sulfonate
• PubChem CID: 88629749
• Molecular Formula: C15H18N7NaO8S2
• Molecular Weight: 511.47 g/mol
• Exact Mass: 511.06
• IUPAC Name: sodium 3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-oxoazetidine-1-sulfonate
• SMILES: CCN1CCN(C(=O)NC(C(=O)NC2CN(S(=O)(=O)[O-])C2=O)c2csc(N)n2)C(=O)C1=O.[Na+]
• InChI: InChI=1S/C15H19N7O8S2.Na/c1-2-20-3-4-21(13(26)12(20)25)15(27)19-9(8-6-31-14(16)18-8)10(23)17-7-5-22(11(7)24)32(28,29)30;/h6-7,9H,2-5H2,1H3,(H2,16,18)(H,17,23)(H,19,27)(H,28,29,30);/q;+1/p-1
• InChIKey: RZBAITIUGCJTSF-UHFFFAOYSA-M
• XLogP: -6.04
• TPSA: 215.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.47
LogP ≤ 5	-6.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium 3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-oxoazetidine-1-sulfonate?

The IUPAC name of sodium 3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-oxoazetidine-1-sulfonate (CID 88629749) is sodium 3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-oxoazetidine-1-sulfonate.

What is the SMILES notation for sodium 3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-oxoazetidine-1-sulfonate?

The canonical SMILES for sodium 3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-oxoazetidine-1-sulfonate is CCN1CCN(C(=O)NC(C(=O)NC2CN(S(=O)(=O)[O-])C2=O)c2csc(N)n2)C(=O)C1=O.[Na+].

What is the InChIKey of sodium 3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-oxoazetidine-1-sulfonate?

The InChIKey is RZBAITIUGCJTSF-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H19N7O8S2.Na/c1-2-20-3-4-21(13(26)12(20)25)15(27)19-9(8-6-31-14(16)18-8)10(23)17-7-5-22(11(7)24)32(28,29)30;/h6-7,9H,2-5H2,1H3,(H2,16,18)(H,17,23)(H,19,27)(H,28,29,30);/q;+1/p-1.

What are the key properties of sodium 3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-oxoazetidine-1-sulfonate?

sodium 3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-oxoazetidine-1-sulfonate has a molecular weight of 511.47 g/mol, XLogP of -6.04, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-2-oxoazetidine-1-sulfonate is sourced from PubChem (CID 88629749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).