3-(1-benzofuran-2-yl)-5-(9H-carbazol-1-yl)-4-(1H-imidazol-2-yl)-2-naphthalen-1-ylsulfanyl-3-(1,3-thiazol-2-yl)-1,2-oxazole

C39H25N5O2S2 — CID 141194503

About 3-(1-benzofuran-2-yl)-5-(9H-carbazol-1-yl)-4-(1H-imidazol-2-yl)-2-naphthalen-1-ylsulfanyl-3-(1,3-thiazol-2-yl)-1,2-oxazole

3-(1-benzofuran-2-yl)-5-(9H-carbazol-1-yl)-4-(1H-imidazol-2-yl)-2-naphthalen-1-ylsulfanyl-3-(1,3-thiazol-2-yl)-1,2-oxazole (PubChem CID 141194503) has the molecular formula C39H25N5O2S2 and a molecular weight of 659.80 g/mol. Its IUPAC name is 3-(1-benzofuran-2-yl)-5-(9H-carbazol-1-yl)-4-(1H-imidazol-2-yl)-2-naphthalen-1-ylsulfanyl-3-(1,3-thiazol-2-yl)-1,2-oxazole.

Molecular Properties

• Compound Name: 3-(1-benzofuran-2-yl)-5-(9H-carbazol-1-yl)-4-(1H-imidazol-2-yl)-2-naphthalen-1-ylsulfanyl-3-(1,3-thiazol-2-yl)-1,2-oxazole
• PubChem CID: 141194503
• Molecular Formula: C39H25N5O2S2
• Molecular Weight: 659.80 g/mol
• Exact Mass: 659.14
• IUPAC Name: 3-(1-benzofuran-2-yl)-5-(9H-carbazol-1-yl)-4-(1H-imidazol-2-yl)-2-naphthalen-1-ylsulfanyl-3-(1,3-thiazol-2-yl)-1,2-oxazole
• SMILES: c1ccc2oc(C3(c4nccs4)C(c4ncc[nH]4)=C(c4cccc5c4[nH]c4ccccc45)ON3Sc3cccc4ccccc34)cc2c1
• InChI: InChI=1S/C39H25N5O2S2/c1-3-12-26-24(9-1)11-7-18-32(26)48-44-39(38-42-21-22-47-38,33-23-25-10-2-6-17-31(25)45-33)34(37-40-19-20-41-37)36(46-44)29-15-8-14-28-27-13-4-5-16-30(27)43-35(28)29/h1-23,43H,(H,40,41)
• InChIKey: LOALIPGDVYJCOQ-UHFFFAOYSA-N
• XLogP: 10.17
• TPSA: 82.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.80
LogP ≤ 5	10.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzofuran-2-yl)-5-(9H-carbazol-1-yl)-4-(1H-imidazol-2-yl)-2-naphthalen-1-ylsulfanyl-3-(1,3-thiazol-2-yl)-1,2-oxazole?

The IUPAC name of 3-(1-benzofuran-2-yl)-5-(9H-carbazol-1-yl)-4-(1H-imidazol-2-yl)-2-naphthalen-1-ylsulfanyl-3-(1,3-thiazol-2-yl)-1,2-oxazole (CID 141194503) is 3-(1-benzofuran-2-yl)-5-(9H-carbazol-1-yl)-4-(1H-imidazol-2-yl)-2-naphthalen-1-ylsulfanyl-3-(1,3-thiazol-2-yl)-1,2-oxazole.

What is the SMILES notation for 3-(1-benzofuran-2-yl)-5-(9H-carbazol-1-yl)-4-(1H-imidazol-2-yl)-2-naphthalen-1-ylsulfanyl-3-(1,3-thiazol-2-yl)-1,2-oxazole?

The canonical SMILES for 3-(1-benzofuran-2-yl)-5-(9H-carbazol-1-yl)-4-(1H-imidazol-2-yl)-2-naphthalen-1-ylsulfanyl-3-(1,3-thiazol-2-yl)-1,2-oxazole is c1ccc2oc(C3(c4nccs4)C(c4ncc[nH]4)=C(c4cccc5c4[nH]c4ccccc45)ON3Sc3cccc4ccccc34)cc2c1.

What is the InChIKey of 3-(1-benzofuran-2-yl)-5-(9H-carbazol-1-yl)-4-(1H-imidazol-2-yl)-2-naphthalen-1-ylsulfanyl-3-(1,3-thiazol-2-yl)-1,2-oxazole?

The InChIKey is LOALIPGDVYJCOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H25N5O2S2/c1-3-12-26-24(9-1)11-7-18-32(26)48-44-39(38-42-21-22-47-38,33-23-25-10-2-6-17-31(25)45-33)34(37-40-19-20-41-37)36(46-44)29-15-8-14-28-27-13-4-5-16-30(27)43-35(28)29/h1-23,43H,(H,40,41).

What are the key properties of 3-(1-benzofuran-2-yl)-5-(9H-carbazol-1-yl)-4-(1H-imidazol-2-yl)-2-naphthalen-1-ylsulfanyl-3-(1,3-thiazol-2-yl)-1,2-oxazole?

3-(1-benzofuran-2-yl)-5-(9H-carbazol-1-yl)-4-(1H-imidazol-2-yl)-2-naphthalen-1-ylsulfanyl-3-(1,3-thiazol-2-yl)-1,2-oxazole has a molecular weight of 659.80 g/mol, XLogP of 10.17, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1-benzofuran-2-yl)-5-(9H-carbazol-1-yl)-4-(1H-imidazol-2-yl)-2-naphthalen-1-ylsulfanyl-3-(1,3-thiazol-2-yl)-1,2-oxazole is sourced from PubChem (CID 141194503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).