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

C27H23BrN2O2S — CID 126168108

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

(2S)-2-[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]-5-phenyl-2,3-dihydro-1,3,4-thiadiazole (PubChem CID 126168108) has the molecular formula C27H23BrN2O2S and a molecular weight of 519.46 g/mol. Its IUPAC name is (2S)-2-[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]-5-phenyl-2,3-dihydro-1,3,4-thiadiazole.

Molecular Properties

• Compound Name: (2S)-2-[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]-5-phenyl-2,3-dihydro-1,3,4-thiadiazole
• PubChem CID: 126168108
• Molecular Formula: C27H23BrN2O2S
• Molecular Weight: 519.46 g/mol
• Exact Mass: 518.07
• IUPAC Name: (2S)-2-[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]-5-phenyl-2,3-dihydro-1,3,4-thiadiazole
• SMILES: CCOc1cc([C@H]2NN=C(c3ccccc3)S2)cc(Br)c1OCc1cccc2ccccc12
• InChI: InChI=1S/C27H23BrN2O2S/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-/m0/s1
• InChIKey: QEMIAOFDDUFQIL-MHZLTWQESA-N
• XLogP: 7.28
• 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	519.46
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]-5-phenyl-2,3-dihydro-1,3,4-thiadiazole (CID 126168108) is (2S)-2-[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]-5-phenyl-2,3-dihydro-1,3,4-thiadiazole.

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

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

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

The InChIKey is QEMIAOFDDUFQIL-MHZLTWQESA-N. The full InChI is InChI=1S/C27H23BrN2O2S/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-/m0/s1.

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

(2S)-2-[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]-5-phenyl-2,3-dihydro-1,3,4-thiadiazole has a molecular weight of 519.46 g/mol, XLogP of 7.28, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]-5-phenyl-2,3-dihydro-1,3,4-thiadiazole is sourced from PubChem (CID 126168108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).