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

C13H14ClN5O8S2 — CID 88706131

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

2-acetyl-3-[[(2Z)-2-[2-(2-amino-1-chloro-2-oxoethyl)-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid (PubChem CID 88706131) has the molecular formula C13H14ClN5O8S2 and a molecular weight of 467.87 g/mol. Its IUPAC name is 2-acetyl-3-[[(2Z)-2-[2-(2-amino-1-chloro-2-oxoethyl)-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid.

Molecular Properties

• Compound Name: 2-acetyl-3-[[(2Z)-2-[2-(2-amino-1-chloro-2-oxoethyl)-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid
• PubChem CID: 88706131
• Molecular Formula: C13H14ClN5O8S2
• Molecular Weight: 467.87 g/mol
• Exact Mass: 467.00
• IUPAC Name: 2-acetyl-3-[[(2Z)-2-[2-(2-amino-1-chloro-2-oxoethyl)-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid
• SMILES: CO/N=C(\C(=O)NC1C(=O)N(S(=O)(=O)O)C1C(C)=O)c1csc(C(Cl)C(N)=O)n1
• InChI: InChI=1S/C13H14ClN5O8S2/c1-4(20)9-8(13(23)19(9)29(24,25)26)17-11(22)7(18-27-2)5-3-28-12(16-5)6(14)10(15)21/h3,6,8-9H,1-2H3,(H2,15,21)(H,17,22)(H,24,25,26)/b18-7-
• InChIKey: DVZVRFCYBXOEER-WSVATBPTSA-N
• XLogP: -1.65
• TPSA: 198.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.87
LogP ≤ 5	-1.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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-acetyl-3-[[(2Z)-2-[2-(2-amino-1-chloro-2-oxoethyl)-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid?

The IUPAC name of 2-acetyl-3-[[(2Z)-2-[2-(2-amino-1-chloro-2-oxoethyl)-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid (CID 88706131) is 2-acetyl-3-[[(2Z)-2-[2-(2-amino-1-chloro-2-oxoethyl)-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid.

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

The canonical SMILES for 2-acetyl-3-[[(2Z)-2-[2-(2-amino-1-chloro-2-oxoethyl)-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid is CO/N=C(\C(=O)NC1C(=O)N(S(=O)(=O)O)C1C(C)=O)c1csc(C(Cl)C(N)=O)n1.

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

The InChIKey is DVZVRFCYBXOEER-WSVATBPTSA-N. The full InChI is InChI=1S/C13H14ClN5O8S2/c1-4(20)9-8(13(23)19(9)29(24,25)26)17-11(22)7(18-27-2)5-3-28-12(16-5)6(14)10(15)21/h3,6,8-9H,1-2H3,(H2,15,21)(H,17,22)(H,24,25,26)/b18-7-.

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

2-acetyl-3-[[(2Z)-2-[2-(2-amino-1-chloro-2-oxoethyl)-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid has a molecular weight of 467.87 g/mol, XLogP of -1.65, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-acetyl-3-[[(2Z)-2-[2-(2-amino-1-chloro-2-oxoethyl)-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid is sourced from PubChem (CID 88706131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).