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

C13H15ClN6O9S2 — CID 21244766

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

2-(carbamoyloxymethyl)-3-[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid (PubChem CID 21244766) has the molecular formula C13H15ClN6O9S2 and a molecular weight of 498.88 g/mol. Its IUPAC name is 2-(carbamoyloxymethyl)-3-[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid.

Molecular Properties

• Compound Name: 2-(carbamoyloxymethyl)-3-[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid
• PubChem CID: 21244766
• Molecular Formula: C13H15ClN6O9S2
• Molecular Weight: 498.88 g/mol
• Exact Mass: 498.00
• IUPAC Name: 2-(carbamoyloxymethyl)-3-[[(2Z)-2-[2-[(2-chloroacetyl)amino]-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)C1COC(N)=O)c1csc(NC(=O)CCl)n1
• InChI: InChI=1S/C13H15ClN6O9S2/c1-28-19-8(5-4-30-13(16-5)17-7(21)2-14)10(22)18-9-6(3-29-12(15)24)20(11(9)23)31(25,26)27/h4,6,9H,2-3H2,1H3,(H2,15,24)(H,18,22)(H,16,17,21)(H,25,26,27)/b19-8-
• InChIKey: LMDAZIHVLUQOKH-UWVJOHFNSA-N
• XLogP: -1.74
• TPSA: 219.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.88
LogP ≤ 5	-1.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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-(carbamoyloxymethyl)-3-[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid?

The IUPAC name of 2-(carbamoyloxymethyl)-3-[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid (CID 21244766) is 2-(carbamoyloxymethyl)-3-[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid.

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

The canonical SMILES for 2-(carbamoyloxymethyl)-3-[[(2Z)-2-[2-[(2-chloroacetyl)amino]-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)C1COC(N)=O)c1csc(NC(=O)CCl)n1.

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

The InChIKey is LMDAZIHVLUQOKH-UWVJOHFNSA-N. The full InChI is InChI=1S/C13H15ClN6O9S2/c1-28-19-8(5-4-30-13(16-5)17-7(21)2-14)10(22)18-9-6(3-29-12(15)24)20(11(9)23)31(25,26)27/h4,6,9H,2-3H2,1H3,(H2,15,24)(H,18,22)(H,16,17,21)(H,25,26,27)/b19-8-.

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

2-(carbamoyloxymethyl)-3-[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid has a molecular weight of 498.88 g/mol, XLogP of -1.74, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(carbamoyloxymethyl)-3-[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid is sourced from PubChem (CID 21244766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).