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

C31H23N3O4S — CID 14850487

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

(2Z)-2-benzoyloxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid (PubChem CID 14850487) has the molecular formula C31H23N3O4S and a molecular weight of 533.61 g/mol. Its IUPAC name is (2Z)-2-benzoyloxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

• Compound Name: (2Z)-2-benzoyloxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid
• PubChem CID: 14850487
• Molecular Formula: C31H23N3O4S
• Molecular Weight: 533.61 g/mol
• Exact Mass: 533.14
• IUPAC Name: (2Z)-2-benzoyloxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid
• SMILES: O=C(O)/C(=N\OC(=O)c1ccccc1)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1
• InChI: InChI=1S/C31H23N3O4S/c35-28(36)27(34-38-29(37)22-13-5-1-6-14-22)26-21-39-30(32-26)33-31(23-15-7-2-8-16-23,24-17-9-3-10-18-24)25-19-11-4-12-20-25/h1-21H,(H,32,33)(H,35,36)/b34-27-
• InChIKey: DEULGDWFJQNDCT-YLHCSOALSA-N
• XLogP: 6.19
• TPSA: 100.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.61
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', '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-benzoyloxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid?

The IUPAC name of (2Z)-2-benzoyloxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid (CID 14850487) is (2Z)-2-benzoyloxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid.

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

The canonical SMILES for (2Z)-2-benzoyloxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid is O=C(O)/C(=N\OC(=O)c1ccccc1)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1.

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

The InChIKey is DEULGDWFJQNDCT-YLHCSOALSA-N. The full InChI is InChI=1S/C31H23N3O4S/c35-28(36)27(34-38-29(37)22-13-5-1-6-14-22)26-21-39-30(32-26)33-31(23-15-7-2-8-16-23,24-17-9-3-10-18-24)25-19-11-4-12-20-25/h1-21H,(H,32,33)(H,35,36)/b34-27-.

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

(2Z)-2-benzoyloxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid has a molecular weight of 533.61 g/mol, XLogP of 6.19, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-benzoyloxyimino-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 14850487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).