2-[(2-methyl-3H-furan-2-yl)oxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl chloride;hydrochloride

C29H25Cl2N3O3S — CID 173392291

About 2-[(2-methyl-3H-furan-2-yl)oxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl chloride;hydrochloride

2-[(2-methyl-3H-furan-2-yl)oxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl chloride;hydrochloride (PubChem CID 173392291) has the molecular formula C29H25Cl2N3O3S and a molecular weight of 566.51 g/mol. Its IUPAC name is 2-[(2-methyl-3H-furan-2-yl)oxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl chloride;hydrochloride.

Molecular Properties

• Compound Name: 2-[(2-methyl-3H-furan-2-yl)oxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl chloride;hydrochloride
• PubChem CID: 173392291
• Molecular Formula: C29H25Cl2N3O3S
• Molecular Weight: 566.51 g/mol
• Exact Mass: 565.10
• IUPAC Name: 2-[(2-methyl-3H-furan-2-yl)oxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl chloride;hydrochloride
• SMILES: CC1(ON=C(C(=O)Cl)c2csc(NC(c3ccccc3)(c3ccccc3)c3ccccc3)n2)CC=CO1.Cl
• InChI: InChI=1S/C29H24ClN3O3S.ClH/c1-28(18-11-19-35-28)36-33-25(26(30)34)24-20-37-27(31-24)32-29(21-12-5-2-6-13-21,22-14-7-3-8-15-22)23-16-9-4-10-17-23;/h2-17,19-20H,18H2,1H3,(H,31,32);1H
• InChIKey: RBKZSWFSZFVAQY-UHFFFAOYSA-N
• XLogP: 7.11
• TPSA: 72.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.51
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'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 2-[(2-methyl-3H-furan-2-yl)oxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl chloride;hydrochloride?

The IUPAC name of 2-[(2-methyl-3H-furan-2-yl)oxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl chloride;hydrochloride (CID 173392291) is 2-[(2-methyl-3H-furan-2-yl)oxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl chloride;hydrochloride.

What is the SMILES notation for 2-[(2-methyl-3H-furan-2-yl)oxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl chloride;hydrochloride?

The canonical SMILES for 2-[(2-methyl-3H-furan-2-yl)oxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl chloride;hydrochloride is CC1(ON=C(C(=O)Cl)c2csc(NC(c3ccccc3)(c3ccccc3)c3ccccc3)n2)CC=CO1.Cl.

What is the InChIKey of 2-[(2-methyl-3H-furan-2-yl)oxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl chloride;hydrochloride?

The InChIKey is RBKZSWFSZFVAQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24ClN3O3S.ClH/c1-28(18-11-19-35-28)36-33-25(26(30)34)24-20-37-27(31-24)32-29(21-12-5-2-6-13-21,22-14-7-3-8-15-22)23-16-9-4-10-17-23;/h2-17,19-20H,18H2,1H3,(H,31,32);1H.

What are the key properties of 2-[(2-methyl-3H-furan-2-yl)oxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl chloride;hydrochloride?

2-[(2-methyl-3H-furan-2-yl)oxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl chloride;hydrochloride has a molecular weight of 566.51 g/mol, XLogP of 7.11, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-methyl-3H-furan-2-yl)oxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetyl chloride;hydrochloride is sourced from PubChem (CID 173392291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).