(2R,3S)-3-[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-2-(3-methyl-2,5-dioxoimidazolidin-1-yl)-4-oxoazetidine-1-sulfonic acid

C15H16ClN7O9S2 — CID 13341836

About (2R,3S)-3-[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-2-(3-methyl-2,5-dioxoimidazolidin-1-yl)-4-oxoazetidine-1-sulfonic acid

(2R,3S)-3-[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-2-(3-methyl-2,5-dioxoimidazolidin-1-yl)-4-oxoazetidine-1-sulfonic acid (PubChem CID 13341836) has the molecular formula C15H16ClN7O9S2 and a molecular weight of 537.92 g/mol. Its IUPAC name is (2R,3S)-3-[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-2-(3-methyl-2,5-dioxoimidazolidin-1-yl)-4-oxoazetidine-1-sulfonic acid.

Molecular Properties

• Compound Name: (2R,3S)-3-[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-2-(3-methyl-2,5-dioxoimidazolidin-1-yl)-4-oxoazetidine-1-sulfonic acid
• PubChem CID: 13341836
• Molecular Formula: C15H16ClN7O9S2
• Molecular Weight: 537.92 g/mol
• Exact Mass: 537.01
• IUPAC Name: (2R,3S)-3-[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-2-(3-methyl-2,5-dioxoimidazolidin-1-yl)-4-oxoazetidine-1-sulfonic acid
• SMILES: CO/N=C(\C(=O)N[C@@H]1C(=O)N(S(=O)(=O)O)[C@H]1N1C(=O)CN(C)C1=O)c1csc(NC(=O)CCl)n1
• InChI: InChI=1S/C15H16ClN7O9S2/c1-21-4-8(25)22(15(21)28)12-10(13(27)23(12)34(29,30)31)19-11(26)9(20-32-2)6-5-33-14(17-6)18-7(24)3-16/h5,10,12H,3-4H2,1-2H3,(H,19,26)(H,17,18,24)(H,29,30,31)/b20-9-/t10-,12+/m0/s1
• InChIKey: QGMSFKAQIWHWLW-RQAFJCDWSA-N
• XLogP: -1.98
• TPSA: 207.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.92
LogP ≤ 5	-1.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', '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 (2R,3S)-3-[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-2-(3-methyl-2,5-dioxoimidazolidin-1-yl)-4-oxoazetidine-1-sulfonic acid?

The IUPAC name of (2R,3S)-3-[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-2-(3-methyl-2,5-dioxoimidazolidin-1-yl)-4-oxoazetidine-1-sulfonic acid (CID 13341836) is (2R,3S)-3-[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-2-(3-methyl-2,5-dioxoimidazolidin-1-yl)-4-oxoazetidine-1-sulfonic acid.

What is the SMILES notation for (2R,3S)-3-[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-2-(3-methyl-2,5-dioxoimidazolidin-1-yl)-4-oxoazetidine-1-sulfonic acid?

The canonical SMILES for (2R,3S)-3-[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-2-(3-methyl-2,5-dioxoimidazolidin-1-yl)-4-oxoazetidine-1-sulfonic acid is CO/N=C(\C(=O)N[C@@H]1C(=O)N(S(=O)(=O)O)[C@H]1N1C(=O)CN(C)C1=O)c1csc(NC(=O)CCl)n1.

What is the InChIKey of (2R,3S)-3-[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-2-(3-methyl-2,5-dioxoimidazolidin-1-yl)-4-oxoazetidine-1-sulfonic acid?

The InChIKey is QGMSFKAQIWHWLW-RQAFJCDWSA-N. The full InChI is InChI=1S/C15H16ClN7O9S2/c1-21-4-8(25)22(15(21)28)12-10(13(27)23(12)34(29,30)31)19-11(26)9(20-32-2)6-5-33-14(17-6)18-7(24)3-16/h5,10,12H,3-4H2,1-2H3,(H,19,26)(H,17,18,24)(H,29,30,31)/b20-9-/t10-,12+/m0/s1.

What are the key properties of (2R,3S)-3-[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-2-(3-methyl-2,5-dioxoimidazolidin-1-yl)-4-oxoazetidine-1-sulfonic acid?

(2R,3S)-3-[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-2-(3-methyl-2,5-dioxoimidazolidin-1-yl)-4-oxoazetidine-1-sulfonic acid has a molecular weight of 537.92 g/mol, XLogP of -1.98, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S)-3-[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-2-(3-methyl-2,5-dioxoimidazolidin-1-yl)-4-oxoazetidine-1-sulfonic acid is sourced from PubChem (CID 13341836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).