(2R)-2-[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]-5-phenyl-2,3-dihydro-1,3,4-thiadiazole

C27H23IN2O2S — CID 126152905

About (2R)-2-[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]-5-phenyl-2,3-dihydro-1,3,4-thiadiazole

(2R)-2-[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]-5-phenyl-2,3-dihydro-1,3,4-thiadiazole (PubChem CID 126152905) has the molecular formula C27H23IN2O2S and a molecular weight of 566.46 g/mol. Its IUPAC name is (2R)-2-[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]-5-phenyl-2,3-dihydro-1,3,4-thiadiazole.

Molecular Properties

• Compound Name: (2R)-2-[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]-5-phenyl-2,3-dihydro-1,3,4-thiadiazole
• PubChem CID: 126152905
• Molecular Formula: C27H23IN2O2S
• Molecular Weight: 566.46 g/mol
• Exact Mass: 566.05
• IUPAC Name: (2R)-2-[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]-5-phenyl-2,3-dihydro-1,3,4-thiadiazole
• SMILES: CCOc1cc([C@@H]2NN=C(c3ccccc3)S2)cc(I)c1OCc1cccc2ccccc12
• InChI: InChI=1S/C27H23IN2O2S/c1-2-31-24-16-21(27-30-29-26(33-27)19-10-4-3-5-11-19)15-23(28)25(24)32-17-20-13-8-12-18-9-6-7-14-22(18)20/h3-16,27,30H,2,17H2,1H3/t27-/m1/s1
• InChIKey: UJZKXRSWLNCAQK-HHHXNRCGSA-N
• XLogP: 7.12
• TPSA: 42.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.46
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]-5-phenyl-2,3-dihydro-1,3,4-thiadiazole?

The IUPAC name of (2R)-2-[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]-5-phenyl-2,3-dihydro-1,3,4-thiadiazole (CID 126152905) is (2R)-2-[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]-5-phenyl-2,3-dihydro-1,3,4-thiadiazole.

What is the SMILES notation for (2R)-2-[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]-5-phenyl-2,3-dihydro-1,3,4-thiadiazole?

The canonical SMILES for (2R)-2-[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]-5-phenyl-2,3-dihydro-1,3,4-thiadiazole is CCOc1cc([C@@H]2NN=C(c3ccccc3)S2)cc(I)c1OCc1cccc2ccccc12.

What is the InChIKey of (2R)-2-[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]-5-phenyl-2,3-dihydro-1,3,4-thiadiazole?

The InChIKey is UJZKXRSWLNCAQK-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H23IN2O2S/c1-2-31-24-16-21(27-30-29-26(33-27)19-10-4-3-5-11-19)15-23(28)25(24)32-17-20-13-8-12-18-9-6-7-14-22(18)20/h3-16,27,30H,2,17H2,1H3/t27-/m1/s1.

What are the key properties of (2R)-2-[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]-5-phenyl-2,3-dihydro-1,3,4-thiadiazole?

(2R)-2-[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]-5-phenyl-2,3-dihydro-1,3,4-thiadiazole has a molecular weight of 566.46 g/mol, XLogP of 7.12, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]-5-phenyl-2,3-dihydro-1,3,4-thiadiazole is sourced from PubChem (CID 126152905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).