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

C14H16ClN5O9S3 — CID 86740424

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

(2S,3R)-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-2-(2-methoxy-2-oxoethyl)sulfanyl-4-oxoazetidine-1-sulfonic acid (PubChem CID 86740424) has the molecular formula C14H16ClN5O9S3 and a molecular weight of 529.96 g/mol. Its IUPAC name is (2S,3R)-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-2-(2-methoxy-2-oxoethyl)sulfanyl-4-oxoazetidine-1-sulfonic acid.

Molecular Properties

• Compound Name: (2S,3R)-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-2-(2-methoxy-2-oxoethyl)sulfanyl-4-oxoazetidine-1-sulfonic acid
• PubChem CID: 86740424
• Molecular Formula: C14H16ClN5O9S3
• Molecular Weight: 529.96 g/mol
• Exact Mass: 528.98
• IUPAC Name: (2S,3R)-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-2-(2-methoxy-2-oxoethyl)sulfanyl-4-oxoazetidine-1-sulfonic acid
• SMILES: CON=C(C(=O)N[C@@H]1C(=O)N(S(=O)(=O)O)[C@H]1SCC(=O)OC)c1csc(NC(=O)CCl)n1
• InChI: InChI=1S/C14H16ClN5O9S3/c1-28-8(22)5-30-13-10(12(24)20(13)32(25,26)27)18-11(23)9(19-29-2)6-4-31-14(16-6)17-7(21)3-15/h4,10,13H,3,5H2,1-2H3,(H,18,23)(H,16,17,21)(H,25,26,27)/t10-,13+/m1/s1
• InChIKey: XASTWXXLORXLCW-MFKMUULPSA-N
• XLogP: -0.97
• TPSA: 193.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.96
LogP ≤ 5	-0.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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)-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-2-(2-methoxy-2-oxoethyl)sulfanyl-4-oxoazetidine-1-sulfonic acid?

The IUPAC name of (2S,3R)-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-2-(2-methoxy-2-oxoethyl)sulfanyl-4-oxoazetidine-1-sulfonic acid (CID 86740424) is (2S,3R)-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-2-(2-methoxy-2-oxoethyl)sulfanyl-4-oxoazetidine-1-sulfonic acid.

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

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

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

The InChIKey is XASTWXXLORXLCW-MFKMUULPSA-N. The full InChI is InChI=1S/C14H16ClN5O9S3/c1-28-8(22)5-30-13-10(12(24)20(13)32(25,26)27)18-11(23)9(19-29-2)6-4-31-14(16-6)17-7(21)3-15/h4,10,13H,3,5H2,1-2H3,(H,18,23)(H,16,17,21)(H,25,26,27)/t10-,13+/m1/s1.

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

(2S,3R)-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-2-(2-methoxy-2-oxoethyl)sulfanyl-4-oxoazetidine-1-sulfonic acid has a molecular weight of 529.96 g/mol, XLogP of -0.97, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-2-(2-methoxy-2-oxoethyl)sulfanyl-4-oxoazetidine-1-sulfonic acid is sourced from PubChem (CID 86740424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).