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

C19H18ClN5O9S2 — CID 88629243

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

(2R,3R)-3-[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-phenylmethoxyiminoacetyl]amino]-2-methoxycarbonyl-4-oxoazetidine-1-sulfonic acid (PubChem CID 88629243) has the molecular formula C19H18ClN5O9S2 and a molecular weight of 559.97 g/mol. Its IUPAC name is (2R,3R)-3-[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-phenylmethoxyiminoacetyl]amino]-2-methoxycarbonyl-4-oxoazetidine-1-sulfonic acid.

Molecular Properties

• Compound Name: (2R,3R)-3-[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-phenylmethoxyiminoacetyl]amino]-2-methoxycarbonyl-4-oxoazetidine-1-sulfonic acid
• PubChem CID: 88629243
• Molecular Formula: C19H18ClN5O9S2
• Molecular Weight: 559.97 g/mol
• Exact Mass: 559.02
• IUPAC Name: (2R,3R)-3-[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-phenylmethoxyiminoacetyl]amino]-2-methoxycarbonyl-4-oxoazetidine-1-sulfonic acid
• SMILES: COC(=O)[C@H]1[C@@H](NC(=O)/C(=N\OCc2ccccc2)c2csc(NC(=O)CCl)n2)C(=O)N1S(=O)(=O)O
• InChI: InChI=1S/C19H18ClN5O9S2/c1-33-18(29)15-14(17(28)25(15)36(30,31)32)23-16(27)13(24-34-8-10-5-3-2-4-6-10)11-9-35-19(21-11)22-12(26)7-20/h2-6,9,14-15H,7-8H2,1H3,(H,23,27)(H,21,22,26)(H,30,31,32)/b24-13-/t14-,15-/m1/s1
• InChIKey: AWAABVKHDAUHLM-KAHLMOIESA-N
• XLogP: -0.09
• TPSA: 193.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.97
LogP ≤ 5	-0.09
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-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-phenylmethoxyiminoacetyl]amino]-2-methoxycarbonyl-4-oxoazetidine-1-sulfonic acid?

The IUPAC name of (2R,3R)-3-[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-phenylmethoxyiminoacetyl]amino]-2-methoxycarbonyl-4-oxoazetidine-1-sulfonic acid (CID 88629243) is (2R,3R)-3-[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-phenylmethoxyiminoacetyl]amino]-2-methoxycarbonyl-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-phenylmethoxyiminoacetyl]amino]-2-methoxycarbonyl-4-oxoazetidine-1-sulfonic acid?

The canonical SMILES for (2R,3R)-3-[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-phenylmethoxyiminoacetyl]amino]-2-methoxycarbonyl-4-oxoazetidine-1-sulfonic acid is COC(=O)[C@H]1[C@@H](NC(=O)/C(=N\OCc2ccccc2)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-phenylmethoxyiminoacetyl]amino]-2-methoxycarbonyl-4-oxoazetidine-1-sulfonic acid?

The InChIKey is AWAABVKHDAUHLM-KAHLMOIESA-N. The full InChI is InChI=1S/C19H18ClN5O9S2/c1-33-18(29)15-14(17(28)25(15)36(30,31)32)23-16(27)13(24-34-8-10-5-3-2-4-6-10)11-9-35-19(21-11)22-12(26)7-20/h2-6,9,14-15H,7-8H2,1H3,(H,23,27)(H,21,22,26)(H,30,31,32)/b24-13-/t14-,15-/m1/s1.

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

(2R,3R)-3-[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-phenylmethoxyiminoacetyl]amino]-2-methoxycarbonyl-4-oxoazetidine-1-sulfonic acid has a molecular weight of 559.97 g/mol, XLogP of -0.09, 10 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-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-phenylmethoxyiminoacetyl]amino]-2-methoxycarbonyl-4-oxoazetidine-1-sulfonic acid is sourced from PubChem (CID 88629243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).