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

C19H19ClN6O8S2 — CID 88628249

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

(2S,3R)-2-(benzamidomethyl)-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid (PubChem CID 88628249) has the molecular formula C19H19ClN6O8S2 and a molecular weight of 558.98 g/mol. Its IUPAC name is (2S,3R)-2-(benzamidomethyl)-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid.

Molecular Properties

• Compound Name: (2S,3R)-2-(benzamidomethyl)-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid
• PubChem CID: 88628249
• Molecular Formula: C19H19ClN6O8S2
• Molecular Weight: 558.98 g/mol
• Exact Mass: 558.04
• IUPAC Name: (2S,3R)-2-(benzamidomethyl)-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid
• SMILES: CON=C(C(=O)N[C@H]1C(=O)N(S(=O)(=O)O)[C@H]1CNC(=O)c1ccccc1)c1csc(NC(=O)CCl)n1
• InChI: InChI=1S/C19H19ClN6O8S2/c1-34-25-14(11-9-35-19(22-11)23-13(27)7-20)17(29)24-15-12(26(18(15)30)36(31,32)33)8-21-16(28)10-5-3-2-4-6-10/h2-6,9,12,15H,7-8H2,1H3,(H,21,28)(H,24,29)(H,22,23,27)(H,31,32,33)/t12-,15+/m0/s1
• InChIKey: VASDCLIOVJMDFB-SWLSCSKDSA-N
• XLogP: -0.40
• TPSA: 196.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.98
LogP ≤ 5	-0.40
H-Bond Donors ≤ 5	4
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 (2S,3R)-2-(benzamidomethyl)-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid?

The IUPAC name of (2S,3R)-2-(benzamidomethyl)-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid (CID 88628249) is (2S,3R)-2-(benzamidomethyl)-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid.

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

The canonical SMILES for (2S,3R)-2-(benzamidomethyl)-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid is CON=C(C(=O)N[C@H]1C(=O)N(S(=O)(=O)O)[C@H]1CNC(=O)c1ccccc1)c1csc(NC(=O)CCl)n1.

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

The InChIKey is VASDCLIOVJMDFB-SWLSCSKDSA-N. The full InChI is InChI=1S/C19H19ClN6O8S2/c1-34-25-14(11-9-35-19(22-11)23-13(27)7-20)17(29)24-15-12(26(18(15)30)36(31,32)33)8-21-16(28)10-5-3-2-4-6-10/h2-6,9,12,15H,7-8H2,1H3,(H,21,28)(H,24,29)(H,22,23,27)(H,31,32,33)/t12-,15+/m0/s1.

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

(2S,3R)-2-(benzamidomethyl)-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid has a molecular weight of 558.98 g/mol, XLogP of -0.40, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-2-(benzamidomethyl)-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid is sourced from PubChem (CID 88628249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).