(2E)-2-[2-[(7-chloroquinolin-4-yl)amino]ethoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid

C35H28ClN5O3S — CID 86611316

About (2E)-2-[2-[(7-chloroquinolin-4-yl)amino]ethoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid

(2E)-2-[2-[(7-chloroquinolin-4-yl)amino]ethoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid (PubChem CID 86611316) has the molecular formula C35H28ClN5O3S and a molecular weight of 634.16 g/mol. Its IUPAC name is (2E)-2-[2-[(7-chloroquinolin-4-yl)amino]ethoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

• Compound Name: (2E)-2-[2-[(7-chloroquinolin-4-yl)amino]ethoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid
• PubChem CID: 86611316
• Molecular Formula: C35H28ClN5O3S
• Molecular Weight: 634.16 g/mol
• Exact Mass: 633.16
• IUPAC Name: (2E)-2-[2-[(7-chloroquinolin-4-yl)amino]ethoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid
• SMILES: O=C(O)/C(=N/OCCNc1ccnc2cc(Cl)ccc12)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1
• InChI: InChI=1S/C35H28ClN5O3S/c36-27-16-17-28-29(18-19-37-30(28)22-27)38-20-21-44-41-32(33(42)43)31-23-45-34(39-31)40-35(24-10-4-1-5-11-24,25-12-6-2-7-13-25)26-14-8-3-9-15-26/h1-19,22-23H,20-21H2,(H,37,38)(H,39,40)(H,42,43)/b41-32+
• InChIKey: VJYATURZNRKNQM-OYRKZILTSA-N
• XLogP: 7.67
• TPSA: 108.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.16
LogP ≤ 5	7.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 (2E)-2-[2-[(7-chloroquinolin-4-yl)amino]ethoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid?

The IUPAC name of (2E)-2-[2-[(7-chloroquinolin-4-yl)amino]ethoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid (CID 86611316) is (2E)-2-[2-[(7-chloroquinolin-4-yl)amino]ethoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid.

What is the SMILES notation for (2E)-2-[2-[(7-chloroquinolin-4-yl)amino]ethoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid?

The canonical SMILES for (2E)-2-[2-[(7-chloroquinolin-4-yl)amino]ethoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid is O=C(O)/C(=N/OCCNc1ccnc2cc(Cl)ccc12)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1.

What is the InChIKey of (2E)-2-[2-[(7-chloroquinolin-4-yl)amino]ethoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid?

The InChIKey is VJYATURZNRKNQM-OYRKZILTSA-N. The full InChI is InChI=1S/C35H28ClN5O3S/c36-27-16-17-28-29(18-19-37-30(28)22-27)38-20-21-44-41-32(33(42)43)31-23-45-34(39-31)40-35(24-10-4-1-5-11-24,25-12-6-2-7-13-25)26-14-8-3-9-15-26/h1-19,22-23H,20-21H2,(H,37,38)(H,39,40)(H,42,43)/b41-32+.

What are the key properties of (2E)-2-[2-[(7-chloroquinolin-4-yl)amino]ethoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid?

(2E)-2-[2-[(7-chloroquinolin-4-yl)amino]ethoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid has a molecular weight of 634.16 g/mol, XLogP of 7.67, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[2-[(7-chloroquinolin-4-yl)amino]ethoxyimino]-2-[2-(tritylamino)-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 86611316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).