(4-nitrophenyl)methyl 2-[2-(1,3-benzothiazol-2-ylsulfanyl)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-3-methylbut-3-enoate

C30H26N4O7S2 — CID 151725407

About (4-nitrophenyl)methyl 2-[2-(1,3-benzothiazol-2-ylsulfanyl)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-3-methylbut-3-enoate

(4-nitrophenyl)methyl 2-[2-(1,3-benzothiazol-2-ylsulfanyl)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-3-methylbut-3-enoate (PubChem CID 151725407) has the molecular formula C30H26N4O7S2 and a molecular weight of 618.69 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 2-[2-(1,3-benzothiazol-2-ylsulfanyl)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-3-methylbut-3-enoate.

Molecular Properties

• Compound Name: (4-nitrophenyl)methyl 2-[2-(1,3-benzothiazol-2-ylsulfanyl)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-3-methylbut-3-enoate
• PubChem CID: 151725407
• Molecular Formula: C30H26N4O7S2
• Molecular Weight: 618.69 g/mol
• Exact Mass: 618.12
• IUPAC Name: (4-nitrophenyl)methyl 2-[2-(1,3-benzothiazol-2-ylsulfanyl)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-3-methylbut-3-enoate
• SMILES: C=C(C)C(C(=O)OCc1ccc([N+](=O)[O-])cc1)N1C(=O)C(NC(=O)COc2ccccc2)C1Sc1nc2ccccc2s1
• InChI: InChI=1S/C30H26N4O7S2/c1-18(2)26(29(37)41-16-19-12-14-20(15-13-19)34(38)39)33-27(36)25(32-24(35)17-40-21-8-4-3-5-9-21)28(33)43-30-31-22-10-6-7-11-23(22)42-30/h3-15,25-26,28H,1,16-17H2,2H3,(H,32,35)
• InChIKey: RJLWKLZSIUATHD-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 140.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.69
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', '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-[2-(1,3-benzothiazol-2-ylsulfanyl)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-3-methylbut-3-enoate?

The IUPAC name of (4-nitrophenyl)methyl 2-[2-(1,3-benzothiazol-2-ylsulfanyl)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-3-methylbut-3-enoate (CID 151725407) is (4-nitrophenyl)methyl 2-[2-(1,3-benzothiazol-2-ylsulfanyl)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-3-methylbut-3-enoate.

What is the SMILES notation for (4-nitrophenyl)methyl 2-[2-(1,3-benzothiazol-2-ylsulfanyl)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-3-methylbut-3-enoate?

The canonical SMILES for (4-nitrophenyl)methyl 2-[2-(1,3-benzothiazol-2-ylsulfanyl)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-3-methylbut-3-enoate is C=C(C)C(C(=O)OCc1ccc([N+](=O)[O-])cc1)N1C(=O)C(NC(=O)COc2ccccc2)C1Sc1nc2ccccc2s1.

What is the InChIKey of (4-nitrophenyl)methyl 2-[2-(1,3-benzothiazol-2-ylsulfanyl)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-3-methylbut-3-enoate?

The InChIKey is RJLWKLZSIUATHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N4O7S2/c1-18(2)26(29(37)41-16-19-12-14-20(15-13-19)34(38)39)33-27(36)25(32-24(35)17-40-21-8-4-3-5-9-21)28(33)43-30-31-22-10-6-7-11-23(22)42-30/h3-15,25-26,28H,1,16-17H2,2H3,(H,32,35).

What are the key properties of (4-nitrophenyl)methyl 2-[2-(1,3-benzothiazol-2-ylsulfanyl)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-3-methylbut-3-enoate?

(4-nitrophenyl)methyl 2-[2-(1,3-benzothiazol-2-ylsulfanyl)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-3-methylbut-3-enoate has a molecular weight of 618.69 g/mol, XLogP of 4.72, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl)methyl 2-[2-(1,3-benzothiazol-2-ylsulfanyl)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-3-methylbut-3-enoate is sourced from PubChem (CID 151725407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).