2-[(2,2-dimethyl-1,3-benzodioxol-5-yl)methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid

C34H29N3O5S — CID 54085926

About 2-[(2,2-dimethyl-1,3-benzodioxol-5-yl)methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid

2-[(2,2-dimethyl-1,3-benzodioxol-5-yl)methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid (PubChem CID 54085926) has the molecular formula C34H29N3O5S and a molecular weight of 591.69 g/mol. Its IUPAC name is 2-[(2,2-dimethyl-1,3-benzodioxol-5-yl)methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(2,2-dimethyl-1,3-benzodioxol-5-yl)methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid
• PubChem CID: 54085926
• Molecular Formula: C34H29N3O5S
• Molecular Weight: 591.69 g/mol
• Exact Mass: 591.18
• IUPAC Name: 2-[(2,2-dimethyl-1,3-benzodioxol-5-yl)methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid
• SMILES: CC1(C)Oc2ccc(CON=C(C(=O)O)c3csc(NC(c4ccccc4)(c4ccccc4)c4ccccc4)n3)cc2O1
• InChI: InChI=1S/C34H29N3O5S/c1-33(2)41-28-19-18-23(20-29(28)42-33)21-40-37-30(31(38)39)27-22-43-32(35-27)36-34(24-12-6-3-7-13-24,25-14-8-4-9-15-25)26-16-10-5-11-17-26/h3-20,22H,21H2,1-2H3,(H,35,36)(H,38,39)
• InChIKey: MQLIZQVDAORAPC-UHFFFAOYSA-N
• XLogP: 7.06
• TPSA: 102.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.69
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 2-[(2,2-dimethyl-1,3-benzodioxol-5-yl)methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid?

The IUPAC name of 2-[(2,2-dimethyl-1,3-benzodioxol-5-yl)methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid (CID 54085926) is 2-[(2,2-dimethyl-1,3-benzodioxol-5-yl)methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid.

What is the SMILES notation for 2-[(2,2-dimethyl-1,3-benzodioxol-5-yl)methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid?

The canonical SMILES for 2-[(2,2-dimethyl-1,3-benzodioxol-5-yl)methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid is CC1(C)Oc2ccc(CON=C(C(=O)O)c3csc(NC(c4ccccc4)(c4ccccc4)c4ccccc4)n3)cc2O1.

What is the InChIKey of 2-[(2,2-dimethyl-1,3-benzodioxol-5-yl)methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid?

The InChIKey is MQLIZQVDAORAPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29N3O5S/c1-33(2)41-28-19-18-23(20-29(28)42-33)21-40-37-30(31(38)39)27-22-43-32(35-27)36-34(24-12-6-3-7-13-24,25-14-8-4-9-15-25)26-16-10-5-11-17-26/h3-20,22H,21H2,1-2H3,(H,35,36)(H,38,39).

What are the key properties of 2-[(2,2-dimethyl-1,3-benzodioxol-5-yl)methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid?

2-[(2,2-dimethyl-1,3-benzodioxol-5-yl)methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid has a molecular weight of 591.69 g/mol, XLogP of 7.06, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2,2-dimethyl-1,3-benzodioxol-5-yl)methoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 54085926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).