N-[2-ethyl-4-oxo-1-(2H-tetrazol-5-yl)azetidin-3-yl]-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetamide

C31H29N9O3S — CID 139641649

About N-[2-ethyl-4-oxo-1-(2H-tetrazol-5-yl)azetidin-3-yl]-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetamide

N-[2-ethyl-4-oxo-1-(2H-tetrazol-5-yl)azetidin-3-yl]-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetamide (PubChem CID 139641649) has the molecular formula C31H29N9O3S and a molecular weight of 607.70 g/mol. Its IUPAC name is N-[2-ethyl-4-oxo-1-(2H-tetrazol-5-yl)azetidin-3-yl]-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetamide.

Molecular Properties

• Compound Name: N-[2-ethyl-4-oxo-1-(2H-tetrazol-5-yl)azetidin-3-yl]-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetamide
• PubChem CID: 139641649
• Molecular Formula: C31H29N9O3S
• Molecular Weight: 607.70 g/mol
• Exact Mass: 607.21
• IUPAC Name: N-[2-ethyl-4-oxo-1-(2H-tetrazol-5-yl)azetidin-3-yl]-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetamide
• SMILES: CCC1C(NC(=O)C(=NOC)c2csc(NC(c3ccccc3)(c3ccccc3)c3ccccc3)n2)C(=O)N1c1nn[nH]n1
• InChI: InChI=1S/C31H29N9O3S/c1-3-24-26(28(42)40(24)29-35-38-39-36-29)33-27(41)25(37-43-2)23-19-44-30(32-23)34-31(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22/h4-19,24,26H,3H2,1-2H3,(H,32,34)(H,33,41)(H,35,36,38,39)
• InChIKey: JDQROAOAWCRKIM-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 150.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.70
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-ethyl-4-oxo-1-(2H-tetrazol-5-yl)azetidin-3-yl]-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetamide?

The IUPAC name of N-[2-ethyl-4-oxo-1-(2H-tetrazol-5-yl)azetidin-3-yl]-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetamide (CID 139641649) is N-[2-ethyl-4-oxo-1-(2H-tetrazol-5-yl)azetidin-3-yl]-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetamide.

What is the SMILES notation for N-[2-ethyl-4-oxo-1-(2H-tetrazol-5-yl)azetidin-3-yl]-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetamide?

The canonical SMILES for N-[2-ethyl-4-oxo-1-(2H-tetrazol-5-yl)azetidin-3-yl]-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetamide is CCC1C(NC(=O)C(=NOC)c2csc(NC(c3ccccc3)(c3ccccc3)c3ccccc3)n2)C(=O)N1c1nn[nH]n1.

What is the InChIKey of N-[2-ethyl-4-oxo-1-(2H-tetrazol-5-yl)azetidin-3-yl]-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetamide?

The InChIKey is JDQROAOAWCRKIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N9O3S/c1-3-24-26(28(42)40(24)29-35-38-39-36-29)33-27(41)25(37-43-2)23-19-44-30(32-23)34-31(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22/h4-19,24,26H,3H2,1-2H3,(H,32,34)(H,33,41)(H,35,36,38,39).

What are the key properties of N-[2-ethyl-4-oxo-1-(2H-tetrazol-5-yl)azetidin-3-yl]-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetamide?

N-[2-ethyl-4-oxo-1-(2H-tetrazol-5-yl)azetidin-3-yl]-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetamide has a molecular weight of 607.70 g/mol, XLogP of 3.72, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-ethyl-4-oxo-1-(2H-tetrazol-5-yl)azetidin-3-yl]-2-methoxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetamide is sourced from PubChem (CID 139641649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).