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

C13H13Cl2N5O9S2 — CID 88628840

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

(2R,3R)-3-[[(2Z)-2-[5-chloro-2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-2-methoxycarbonyl-4-oxoazetidine-1-sulfonic acid (PubChem CID 88628840) has the molecular formula C13H13Cl2N5O9S2 and a molecular weight of 518.31 g/mol. Its IUPAC name is (2R,3R)-3-[[(2Z)-2-[5-chloro-2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-2-methoxycarbonyl-4-oxoazetidine-1-sulfonic acid.

Molecular Properties

• Compound Name: (2R,3R)-3-[[(2Z)-2-[5-chloro-2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-2-methoxycarbonyl-4-oxoazetidine-1-sulfonic acid
• PubChem CID: 88628840
• Molecular Formula: C13H13Cl2N5O9S2
• Molecular Weight: 518.31 g/mol
• Exact Mass: 516.95
• IUPAC Name: (2R,3R)-3-[[(2Z)-2-[5-chloro-2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-2-methoxycarbonyl-4-oxoazetidine-1-sulfonic acid
• SMILES: CO/N=C(\C(=O)N[C@H]1C(=O)N(S(=O)(=O)O)[C@H]1C(=O)OC)c1nc(NC(=O)CCl)sc1Cl
• InChI: InChI=1S/C13H13Cl2N5O9S2/c1-28-12(24)8-7(11(23)20(8)31(25,26)27)17-10(22)6(19-29-2)5-9(15)30-13(18-5)16-4(21)3-14/h7-8H,3H2,1-2H3,(H,17,22)(H,16,18,21)(H,25,26,27)/b19-6-/t7-,8-/m1/s1
• InChIKey: OSVFQVCLZZYIJB-BGZWOBEBSA-N
• XLogP: -1.00
• TPSA: 193.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.31
LogP ≤ 5	-1.00
H-Bond Donors ≤ 5	3
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 (2R,3R)-3-[[(2Z)-2-[5-chloro-2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-2-methoxycarbonyl-4-oxoazetidine-1-sulfonic acid?

The IUPAC name of (2R,3R)-3-[[(2Z)-2-[5-chloro-2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-2-methoxycarbonyl-4-oxoazetidine-1-sulfonic acid (CID 88628840) is (2R,3R)-3-[[(2Z)-2-[5-chloro-2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-2-methoxycarbonyl-4-oxoazetidine-1-sulfonic acid.

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

The canonical SMILES for (2R,3R)-3-[[(2Z)-2-[5-chloro-2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-2-methoxycarbonyl-4-oxoazetidine-1-sulfonic acid is CO/N=C(\C(=O)N[C@H]1C(=O)N(S(=O)(=O)O)[C@H]1C(=O)OC)c1nc(NC(=O)CCl)sc1Cl.

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

The InChIKey is OSVFQVCLZZYIJB-BGZWOBEBSA-N. The full InChI is InChI=1S/C13H13Cl2N5O9S2/c1-28-12(24)8-7(11(23)20(8)31(25,26)27)17-10(22)6(19-29-2)5-9(15)30-13(18-5)16-4(21)3-14/h7-8H,3H2,1-2H3,(H,17,22)(H,16,18,21)(H,25,26,27)/b19-6-/t7-,8-/m1/s1.

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

(2R,3R)-3-[[(2Z)-2-[5-chloro-2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-2-methoxycarbonyl-4-oxoazetidine-1-sulfonic acid has a molecular weight of 518.31 g/mol, XLogP of -1.00, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R)-3-[[(2Z)-2-[5-chloro-2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-2-methoxycarbonyl-4-oxoazetidine-1-sulfonic acid is sourced from PubChem (CID 88628840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).