2-[4-[2-[5-[2-(3,4-dimethoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylethoxy]phenyl]-1,3-thiazole

C31H30FN3O3S2 — CID 127029731

About 2-[4-[2-[5-[2-(3,4-dimethoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylethoxy]phenyl]-1,3-thiazole

2-[4-[2-[5-[2-(3,4-dimethoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylethoxy]phenyl]-1,3-thiazole (PubChem CID 127029731) has the molecular formula C31H30FN3O3S2 and a molecular weight of 575.73 g/mol. Its IUPAC name is 2-[4-[2-[5-[2-(3,4-dimethoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylethoxy]phenyl]-1,3-thiazole.

Molecular Properties

• Compound Name: 2-[4-[2-[5-[2-(3,4-dimethoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylethoxy]phenyl]-1,3-thiazole
• PubChem CID: 127029731
• Molecular Formula: C31H30FN3O3S2
• Molecular Weight: 575.73 g/mol
• Exact Mass: 575.17
• IUPAC Name: 2-[4-[2-[5-[2-(3,4-dimethoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylethoxy]phenyl]-1,3-thiazole
• SMILES: COc1ccc(C(C)(C)c2cnc(SCCOc3ccc(-c4nccs4)cc3)n2-c2ccc(F)cc2)cc1OC
• InChI: InChI=1S/C31H30FN3O3S2/c1-31(2,22-7-14-26(36-3)27(19-22)37-4)28-20-34-30(35(28)24-10-8-23(32)9-11-24)40-18-16-38-25-12-5-21(6-13-25)29-33-15-17-39-29/h5-15,17,19-20H,16,18H2,1-4H3
• InChIKey: OOKRWFCHXTZJJM-UHFFFAOYSA-N
• XLogP: 7.65
• TPSA: 58.40 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.73
LogP ≤ 5	7.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[5-[2-(3,4-dimethoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylethoxy]phenyl]-1,3-thiazole?

The IUPAC name of 2-[4-[2-[5-[2-(3,4-dimethoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylethoxy]phenyl]-1,3-thiazole (CID 127029731) is 2-[4-[2-[5-[2-(3,4-dimethoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylethoxy]phenyl]-1,3-thiazole.

What is the SMILES notation for 2-[4-[2-[5-[2-(3,4-dimethoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylethoxy]phenyl]-1,3-thiazole?

The canonical SMILES for 2-[4-[2-[5-[2-(3,4-dimethoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylethoxy]phenyl]-1,3-thiazole is COc1ccc(C(C)(C)c2cnc(SCCOc3ccc(-c4nccs4)cc3)n2-c2ccc(F)cc2)cc1OC.

What is the InChIKey of 2-[4-[2-[5-[2-(3,4-dimethoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylethoxy]phenyl]-1,3-thiazole?

The InChIKey is OOKRWFCHXTZJJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30FN3O3S2/c1-31(2,22-7-14-26(36-3)27(19-22)37-4)28-20-34-30(35(28)24-10-8-23(32)9-11-24)40-18-16-38-25-12-5-21(6-13-25)29-33-15-17-39-29/h5-15,17,19-20H,16,18H2,1-4H3.

What are the key properties of 2-[4-[2-[5-[2-(3,4-dimethoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylethoxy]phenyl]-1,3-thiazole?

2-[4-[2-[5-[2-(3,4-dimethoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylethoxy]phenyl]-1,3-thiazole has a molecular weight of 575.73 g/mol, XLogP of 7.65, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[5-[2-(3,4-dimethoxyphenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylethoxy]phenyl]-1,3-thiazole is sourced from PubChem (CID 127029731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).