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

C16H18ClN5O11S2 — CID 88628288

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

(2R,3R)-3-[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-2-(2-ethoxy-2-oxoethoxy)carbonyl-4-oxoazetidine-1-sulfonic acid (PubChem CID 88628288) has the molecular formula C16H18ClN5O11S2 and a molecular weight of 555.93 g/mol. Its IUPAC name is (2R,3R)-3-[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-2-(2-ethoxy-2-oxoethoxy)carbonyl-4-oxoazetidine-1-sulfonic acid.

Molecular Properties

• Compound Name: (2R,3R)-3-[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-2-(2-ethoxy-2-oxoethoxy)carbonyl-4-oxoazetidine-1-sulfonic acid
• PubChem CID: 88628288
• Molecular Formula: C16H18ClN5O11S2
• Molecular Weight: 555.93 g/mol
• Exact Mass: 555.01
• IUPAC Name: (2R,3R)-3-[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-2-(2-ethoxy-2-oxoethoxy)carbonyl-4-oxoazetidine-1-sulfonic acid
• SMILES: CCOC(=O)COC(=O)[C@H]1[C@@H](NC(=O)/C(=N\OC)c2csc(NC(=O)CCl)n2)C(=O)N1S(=O)(=O)O
• InChI: InChI=1S/C16H18ClN5O11S2/c1-3-32-9(24)5-33-15(27)12-11(14(26)22(12)35(28,29)30)20-13(25)10(21-31-2)7-6-34-16(18-7)19-8(23)4-17/h6,11-12H,3-5H2,1-2H3,(H,20,25)(H,18,19,23)(H,28,29,30)/b21-10-/t11-,12-/m1/s1
• InChIKey: POHKTLCEYKZIDI-SIVVQIQWSA-N
• XLogP: -1.72
• TPSA: 219.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.93
LogP ≤ 5	-1.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-2-(2-ethoxy-2-oxoethoxy)carbonyl-4-oxoazetidine-1-sulfonic acid?

The IUPAC name of (2R,3R)-3-[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-2-(2-ethoxy-2-oxoethoxy)carbonyl-4-oxoazetidine-1-sulfonic acid (CID 88628288) is (2R,3R)-3-[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-2-(2-ethoxy-2-oxoethoxy)carbonyl-4-oxoazetidine-1-sulfonic acid.

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

The canonical SMILES for (2R,3R)-3-[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-2-(2-ethoxy-2-oxoethoxy)carbonyl-4-oxoazetidine-1-sulfonic acid is CCOC(=O)COC(=O)[C@H]1[C@@H](NC(=O)/C(=N\OC)c2csc(NC(=O)CCl)n2)C(=O)N1S(=O)(=O)O.

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

The InChIKey is POHKTLCEYKZIDI-SIVVQIQWSA-N. The full InChI is InChI=1S/C16H18ClN5O11S2/c1-3-32-9(24)5-33-15(27)12-11(14(26)22(12)35(28,29)30)20-13(25)10(21-31-2)7-6-34-16(18-7)19-8(23)4-17/h6,11-12H,3-5H2,1-2H3,(H,20,25)(H,18,19,23)(H,28,29,30)/b21-10-/t11-,12-/m1/s1.

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

(2R,3R)-3-[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-2-(2-ethoxy-2-oxoethoxy)carbonyl-4-oxoazetidine-1-sulfonic acid has a molecular weight of 555.93 g/mol, XLogP of -1.72, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R)-3-[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-2-(2-ethoxy-2-oxoethoxy)carbonyl-4-oxoazetidine-1-sulfonic acid is sourced from PubChem (CID 88628288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).