3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-methyl-1-[(4-nitrophenyl)methoxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-2-oxo-4-propan-2-ylazetidine-1-sulfonic acid

C22H26N6O10S2 — CID 88628185

About 3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-methyl-1-[(4-nitrophenyl)methoxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-2-oxo-4-propan-2-ylazetidine-1-sulfonic acid

3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-methyl-1-[(4-nitrophenyl)methoxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-2-oxo-4-propan-2-ylazetidine-1-sulfonic acid (PubChem CID 88628185) has the molecular formula C22H26N6O10S2 and a molecular weight of 598.62 g/mol. Its IUPAC name is 3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-methyl-1-[(4-nitrophenyl)methoxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-2-oxo-4-propan-2-ylazetidine-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-methyl-1-[(4-nitrophenyl)methoxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-2-oxo-4-propan-2-ylazetidine-1-sulfonic acid
• PubChem CID: 88628185
• Molecular Formula: C22H26N6O10S2
• Molecular Weight: 598.62 g/mol
• Exact Mass: 598.12
• IUPAC Name: 3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-methyl-1-[(4-nitrophenyl)methoxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-2-oxo-4-propan-2-ylazetidine-1-sulfonic acid
• SMILES: CC(C)C1C(NC(=O)/C(=N\OC(C)(C)C(=O)OCc2ccc([N+](=O)[O-])cc2)c2csc(N)n2)C(=O)N1S(=O)(=O)O
• InChI: InChI=1S/C22H26N6O10S2/c1-11(2)17-16(19(30)27(17)40(34,35)36)25-18(29)15(14-10-39-21(23)24-14)26-38-22(3,4)20(31)37-9-12-5-7-13(8-6-12)28(32)33/h5-8,10-11,16-17H,9H2,1-4H3,(H2,23,24)(H,25,29)(H,34,35,36)/b26-15-
• InChIKey: UGEOUDFARVPSDX-YSMPRRRNSA-N
• XLogP: 1.03
• TPSA: 233.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.62
LogP ≤ 5	1.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-methyl-1-[(4-nitrophenyl)methoxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-2-oxo-4-propan-2-ylazetidine-1-sulfonic acid?

The IUPAC name of 3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-methyl-1-[(4-nitrophenyl)methoxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-2-oxo-4-propan-2-ylazetidine-1-sulfonic acid (CID 88628185) is 3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-methyl-1-[(4-nitrophenyl)methoxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-2-oxo-4-propan-2-ylazetidine-1-sulfonic acid.

What is the SMILES notation for 3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-methyl-1-[(4-nitrophenyl)methoxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-2-oxo-4-propan-2-ylazetidine-1-sulfonic acid?

The canonical SMILES for 3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-methyl-1-[(4-nitrophenyl)methoxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-2-oxo-4-propan-2-ylazetidine-1-sulfonic acid is CC(C)C1C(NC(=O)/C(=N\OC(C)(C)C(=O)OCc2ccc([N+](=O)[O-])cc2)c2csc(N)n2)C(=O)N1S(=O)(=O)O.

What is the InChIKey of 3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-methyl-1-[(4-nitrophenyl)methoxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-2-oxo-4-propan-2-ylazetidine-1-sulfonic acid?

The InChIKey is UGEOUDFARVPSDX-YSMPRRRNSA-N. The full InChI is InChI=1S/C22H26N6O10S2/c1-11(2)17-16(19(30)27(17)40(34,35)36)25-18(29)15(14-10-39-21(23)24-14)26-38-22(3,4)20(31)37-9-12-5-7-13(8-6-12)28(32)33/h5-8,10-11,16-17H,9H2,1-4H3,(H2,23,24)(H,25,29)(H,34,35,36)/b26-15-.

What are the key properties of 3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-methyl-1-[(4-nitrophenyl)methoxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-2-oxo-4-propan-2-ylazetidine-1-sulfonic acid?

3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-methyl-1-[(4-nitrophenyl)methoxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-2-oxo-4-propan-2-ylazetidine-1-sulfonic acid has a molecular weight of 598.62 g/mol, XLogP of 1.03, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-methyl-1-[(4-nitrophenyl)methoxy]-1-oxopropan-2-yl]oxyiminoacetyl]amino]-2-oxo-4-propan-2-ylazetidine-1-sulfonic acid is sourced from PubChem (CID 88628185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).