(4-nitrophenyl)methyl 2-[(2S,3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-carbamoyl-4-oxoazetidin-1-yl]oxyacetate

C19H19N7O9S — CID 13489015

About (4-nitrophenyl)methyl 2-[(2S,3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-carbamoyl-4-oxoazetidin-1-yl]oxyacetate

(4-nitrophenyl)methyl 2-[(2S,3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-carbamoyl-4-oxoazetidin-1-yl]oxyacetate (PubChem CID 13489015) has the molecular formula C19H19N7O9S and a molecular weight of 521.47 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 2-[(2S,3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-carbamoyl-4-oxoazetidin-1-yl]oxyacetate.

Molecular Properties

• Compound Name: (4-nitrophenyl)methyl 2-[(2S,3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-carbamoyl-4-oxoazetidin-1-yl]oxyacetate
• PubChem CID: 13489015
• Molecular Formula: C19H19N7O9S
• Molecular Weight: 521.47 g/mol
• Exact Mass: 521.10
• IUPAC Name: (4-nitrophenyl)methyl 2-[(2S,3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-carbamoyl-4-oxoazetidin-1-yl]oxyacetate
• SMILES: CO/N=C(\C(=O)N[C@@H]1C(=O)N(OCC(=O)OCc2ccc([N+](=O)[O-])cc2)[C@@H]1C(N)=O)c1csc(N)n1
• InChI: InChI=1S/C19H19N7O9S/c1-33-24-13(11-8-36-19(21)22-11)17(29)23-14-15(16(20)28)25(18(14)30)35-7-12(27)34-6-9-2-4-10(5-3-9)26(31)32/h2-5,8,14-15H,6-7H2,1H3,(H2,20,28)(H2,21,22)(H,23,29)/b24-13-/t14-,15-/m0/s1
• InChIKey: UJKBQSJUJHOYQT-HEYQCYJQSA-N
• XLogP: -1.16
• TPSA: 231.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.47
LogP ≤ 5	-1.16
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'}

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 2-[(2S,3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-carbamoyl-4-oxoazetidin-1-yl]oxyacetate?

The IUPAC name of (4-nitrophenyl)methyl 2-[(2S,3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-carbamoyl-4-oxoazetidin-1-yl]oxyacetate (CID 13489015) is (4-nitrophenyl)methyl 2-[(2S,3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-carbamoyl-4-oxoazetidin-1-yl]oxyacetate.

What is the SMILES notation for (4-nitrophenyl)methyl 2-[(2S,3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-carbamoyl-4-oxoazetidin-1-yl]oxyacetate?

The canonical SMILES for (4-nitrophenyl)methyl 2-[(2S,3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-carbamoyl-4-oxoazetidin-1-yl]oxyacetate is CO/N=C(\C(=O)N[C@@H]1C(=O)N(OCC(=O)OCc2ccc([N+](=O)[O-])cc2)[C@@H]1C(N)=O)c1csc(N)n1.

What is the InChIKey of (4-nitrophenyl)methyl 2-[(2S,3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-carbamoyl-4-oxoazetidin-1-yl]oxyacetate?

The InChIKey is UJKBQSJUJHOYQT-HEYQCYJQSA-N. The full InChI is InChI=1S/C19H19N7O9S/c1-33-24-13(11-8-36-19(21)22-11)17(29)23-14-15(16(20)28)25(18(14)30)35-7-12(27)34-6-9-2-4-10(5-3-9)26(31)32/h2-5,8,14-15H,6-7H2,1H3,(H2,20,28)(H2,21,22)(H,23,29)/b24-13-/t14-,15-/m0/s1.

What are the key properties of (4-nitrophenyl)methyl 2-[(2S,3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-carbamoyl-4-oxoazetidin-1-yl]oxyacetate?

(4-nitrophenyl)methyl 2-[(2S,3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-carbamoyl-4-oxoazetidin-1-yl]oxyacetate has a molecular weight of 521.47 g/mol, XLogP of -1.16, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl)methyl 2-[(2S,3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-carbamoyl-4-oxoazetidin-1-yl]oxyacetate is sourced from PubChem (CID 13489015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).