(2Z)-2-[(4-oxoazetidin-2-yl)methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid

C28H24N4O4S — CID 88681042

About (2Z)-2-[(4-oxoazetidin-2-yl)methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid

(2Z)-2-[(4-oxoazetidin-2-yl)methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid (PubChem CID 88681042) has the molecular formula C28H24N4O4S and a molecular weight of 512.59 g/mol. Its IUPAC name is (2Z)-2-[(4-oxoazetidin-2-yl)methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

• Compound Name: (2Z)-2-[(4-oxoazetidin-2-yl)methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid
• PubChem CID: 88681042
• Molecular Formula: C28H24N4O4S
• Molecular Weight: 512.59 g/mol
• Exact Mass: 512.15
• IUPAC Name: (2Z)-2-[(4-oxoazetidin-2-yl)methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid
• SMILES: O=C1CC(CO/N=C(\C(=O)O)c2csc(NC(c3ccccc3)(c3ccccc3)c3ccccc3)n2)N1
• InChI: InChI=1S/C28H24N4O4S/c33-24-16-22(29-24)17-36-32-25(26(34)35)23-18-37-27(30-23)31-28(19-10-4-1-5-11-19,20-12-6-2-7-13-20)21-14-8-3-9-15-21/h1-15,18,22H,16-17H2,(H,29,33)(H,30,31)(H,34,35)/b32-25-
• InChIKey: SACOIQDYNSRMFK-MKCFTUBBSA-N
• XLogP: 4.24
• TPSA: 112.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.59
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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 (2Z)-2-[(4-oxoazetidin-2-yl)methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid?

The IUPAC name of (2Z)-2-[(4-oxoazetidin-2-yl)methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid (CID 88681042) is (2Z)-2-[(4-oxoazetidin-2-yl)methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid.

What is the SMILES notation for (2Z)-2-[(4-oxoazetidin-2-yl)methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid?

The canonical SMILES for (2Z)-2-[(4-oxoazetidin-2-yl)methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid is O=C1CC(CO/N=C(\C(=O)O)c2csc(NC(c3ccccc3)(c3ccccc3)c3ccccc3)n2)N1.

What is the InChIKey of (2Z)-2-[(4-oxoazetidin-2-yl)methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid?

The InChIKey is SACOIQDYNSRMFK-MKCFTUBBSA-N. The full InChI is InChI=1S/C28H24N4O4S/c33-24-16-22(29-24)17-36-32-25(26(34)35)23-18-37-27(30-23)31-28(19-10-4-1-5-11-19,20-12-6-2-7-13-20)21-14-8-3-9-15-21/h1-15,18,22H,16-17H2,(H,29,33)(H,30,31)(H,34,35)/b32-25-.

What are the key properties of (2Z)-2-[(4-oxoazetidin-2-yl)methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid?

(2Z)-2-[(4-oxoazetidin-2-yl)methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid has a molecular weight of 512.59 g/mol, XLogP of 4.24, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[(4-oxoazetidin-2-yl)methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 88681042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).