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

C14H16ClN5O9S2 — CID 88628519

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

(2S,3R)-2-(acetyloxymethyl)-3-[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid (PubChem CID 88628519) has the molecular formula C14H16ClN5O9S2 and a molecular weight of 497.90 g/mol. Its IUPAC name is (2S,3R)-2-(acetyloxymethyl)-3-[[(2Z)-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-(acetyloxymethyl)-3-[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid
• PubChem CID: 88628519
• Molecular Formula: C14H16ClN5O9S2
• Molecular Weight: 497.90 g/mol
• Exact Mass: 497.01
• IUPAC Name: (2S,3R)-2-(acetyloxymethyl)-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)N[C@H]1C(=O)N(S(=O)(=O)O)[C@@H]1COC(C)=O)c1csc(NC(=O)CCl)n1
• InChI: InChI=1S/C14H16ClN5O9S2/c1-6(21)29-4-8-11(13(24)20(8)31(25,26)27)18-12(23)10(19-28-2)7-5-30-14(16-7)17-9(22)3-15/h5,8,11H,3-4H2,1-2H3,(H,18,23)(H,16,17,22)(H,25,26,27)/b19-10-/t8-,11-/m1/s1
• InChIKey: RHSJSJQQCIAJDR-WJBABVGSSA-N
• XLogP: -1.27
• TPSA: 193.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.90
LogP ≤ 5	-1.27
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 (2S,3R)-2-(acetyloxymethyl)-3-[[(2Z)-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-(acetyloxymethyl)-3-[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid (CID 88628519) is (2S,3R)-2-(acetyloxymethyl)-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 (2S,3R)-2-(acetyloxymethyl)-3-[[(2Z)-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-(acetyloxymethyl)-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)N[C@H]1C(=O)N(S(=O)(=O)O)[C@@H]1COC(C)=O)c1csc(NC(=O)CCl)n1.

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

The InChIKey is RHSJSJQQCIAJDR-WJBABVGSSA-N. The full InChI is InChI=1S/C14H16ClN5O9S2/c1-6(21)29-4-8-11(13(24)20(8)31(25,26)27)18-12(23)10(19-28-2)7-5-30-14(16-7)17-9(22)3-15/h5,8,11H,3-4H2,1-2H3,(H,18,23)(H,16,17,22)(H,25,26,27)/b19-10-/t8-,11-/m1/s1.

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

(2S,3R)-2-(acetyloxymethyl)-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 497.90 g/mol, XLogP of -1.27, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-2-(acetyloxymethyl)-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 88628519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).