3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-[(4-nitrophenyl)methoxy]-2-oxoethoxy]iminoacetyl]amino]-2-(methylcarbamoyl)-4-oxoazetidine-1-sulfonic acid

C19H19N7O11S2 — CID 21286773

About 3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-[(4-nitrophenyl)methoxy]-2-oxoethoxy]iminoacetyl]amino]-2-(methylcarbamoyl)-4-oxoazetidine-1-sulfonic acid

3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-[(4-nitrophenyl)methoxy]-2-oxoethoxy]iminoacetyl]amino]-2-(methylcarbamoyl)-4-oxoazetidine-1-sulfonic acid (PubChem CID 21286773) has the molecular formula C19H19N7O11S2 and a molecular weight of 585.53 g/mol. Its IUPAC name is 3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-[(4-nitrophenyl)methoxy]-2-oxoethoxy]iminoacetyl]amino]-2-(methylcarbamoyl)-4-oxoazetidine-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-[(4-nitrophenyl)methoxy]-2-oxoethoxy]iminoacetyl]amino]-2-(methylcarbamoyl)-4-oxoazetidine-1-sulfonic acid
• PubChem CID: 21286773
• Molecular Formula: C19H19N7O11S2
• Molecular Weight: 585.53 g/mol
• Exact Mass: 585.06
• IUPAC Name: 3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-[(4-nitrophenyl)methoxy]-2-oxoethoxy]iminoacetyl]amino]-2-(methylcarbamoyl)-4-oxoazetidine-1-sulfonic acid
• SMILES: CNC(=O)C1C(NC(=O)/C(=N\OCC(=O)OCc2ccc([N+](=O)[O-])cc2)c2csc(N)n2)C(=O)N1S(=O)(=O)O
• InChI: InChI=1S/C19H19N7O11S2/c1-21-17(29)15-14(18(30)25(15)39(33,34)35)23-16(28)13(11-8-38-19(20)22-11)24-37-7-12(27)36-6-9-2-4-10(5-3-9)26(31)32/h2-5,8,14-15H,6-7H2,1H3,(H2,20,22)(H,21,29)(H,23,28)(H,33,34,35)/b24-13-
• InChIKey: TVFJYHOHWYIELS-CFRMEGHHSA-N
• XLogP: -1.66
• TPSA: 262.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.53
LogP ≤ 5	-1.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

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-[(4-nitrophenyl)methoxy]-2-oxoethoxy]iminoacetyl]amino]-2-(methylcarbamoyl)-4-oxoazetidine-1-sulfonic acid?

The IUPAC name of 3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-[(4-nitrophenyl)methoxy]-2-oxoethoxy]iminoacetyl]amino]-2-(methylcarbamoyl)-4-oxoazetidine-1-sulfonic acid (CID 21286773) is 3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-[(4-nitrophenyl)methoxy]-2-oxoethoxy]iminoacetyl]amino]-2-(methylcarbamoyl)-4-oxoazetidine-1-sulfonic acid.

What is the SMILES notation for 3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-[(4-nitrophenyl)methoxy]-2-oxoethoxy]iminoacetyl]amino]-2-(methylcarbamoyl)-4-oxoazetidine-1-sulfonic acid?

The canonical SMILES for 3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-[(4-nitrophenyl)methoxy]-2-oxoethoxy]iminoacetyl]amino]-2-(methylcarbamoyl)-4-oxoazetidine-1-sulfonic acid is CNC(=O)C1C(NC(=O)/C(=N\OCC(=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-[(4-nitrophenyl)methoxy]-2-oxoethoxy]iminoacetyl]amino]-2-(methylcarbamoyl)-4-oxoazetidine-1-sulfonic acid?

The InChIKey is TVFJYHOHWYIELS-CFRMEGHHSA-N. The full InChI is InChI=1S/C19H19N7O11S2/c1-21-17(29)15-14(18(30)25(15)39(33,34)35)23-16(28)13(11-8-38-19(20)22-11)24-37-7-12(27)36-6-9-2-4-10(5-3-9)26(31)32/h2-5,8,14-15H,6-7H2,1H3,(H2,20,22)(H,21,29)(H,23,28)(H,33,34,35)/b24-13-.

What are the key properties of 3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-[(4-nitrophenyl)methoxy]-2-oxoethoxy]iminoacetyl]amino]-2-(methylcarbamoyl)-4-oxoazetidine-1-sulfonic acid?

3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-[(4-nitrophenyl)methoxy]-2-oxoethoxy]iminoacetyl]amino]-2-(methylcarbamoyl)-4-oxoazetidine-1-sulfonic acid has a molecular weight of 585.53 g/mol, XLogP of -1.66, 11 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[2-[(4-nitrophenyl)methoxy]-2-oxoethoxy]iminoacetyl]amino]-2-(methylcarbamoyl)-4-oxoazetidine-1-sulfonic acid is sourced from PubChem (CID 21286773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).