2-(N-[3-[3-phenoxazin-10-yl-5-([1,3]thiazolo[4,5-b]pyridin-2-yl)phenyl]-5-([1,3]thiazolo[4,5-b]pyridin-2-yl)phenyl]anilino)phenol

C48H30N6O2S2 — CID 129148072

About 2-(N-[3-[3-phenoxazin-10-yl-5-([1,3]thiazolo[4,5-b]pyridin-2-yl)phenyl]-5-([1,3]thiazolo[4,5-b]pyridin-2-yl)phenyl]anilino)phenol

2-(N-[3-[3-phenoxazin-10-yl-5-([1,3]thiazolo[4,5-b]pyridin-2-yl)phenyl]-5-([1,3]thiazolo[4,5-b]pyridin-2-yl)phenyl]anilino)phenol (PubChem CID 129148072) has the molecular formula C48H30N6O2S2 and a molecular weight of 786.94 g/mol. Its IUPAC name is 2-(N-[3-[3-phenoxazin-10-yl-5-([1,3]thiazolo[4,5-b]pyridin-2-yl)phenyl]-5-([1,3]thiazolo[4,5-b]pyridin-2-yl)phenyl]anilino)phenol.

Molecular Properties

• Compound Name: 2-(N-[3-[3-phenoxazin-10-yl-5-([1,3]thiazolo[4,5-b]pyridin-2-yl)phenyl]-5-([1,3]thiazolo[4,5-b]pyridin-2-yl)phenyl]anilino)phenol
• PubChem CID: 129148072
• Molecular Formula: C48H30N6O2S2
• Molecular Weight: 786.94 g/mol
• Exact Mass: 786.19
• IUPAC Name: 2-(N-[3-[3-phenoxazin-10-yl-5-([1,3]thiazolo[4,5-b]pyridin-2-yl)phenyl]-5-([1,3]thiazolo[4,5-b]pyridin-2-yl)phenyl]anilino)phenol
• SMILES: Oc1ccccc1N(c1ccccc1)c1cc(-c2cc(-c3nc4ncccc4s3)cc(N3c4ccccc4Oc4ccccc43)c2)cc(-c2nc3ncccc3s2)c1
• InChI: InChI=1S/C48H30N6O2S2/c55-40-17-7-4-14-37(40)53(34-12-2-1-3-13-34)35-26-30(24-32(28-35)47-51-45-43(57-47)20-10-22-49-45)31-25-33(48-52-46-44(58-48)21-11-23-50-46)29-36(27-31)54-38-15-5-8-18-41(38)56-42-19-9-6-16-39(42)54/h1-29,55H
• InChIKey: ZNQMUSLEACRGRF-UHFFFAOYSA-N
• XLogP: 13.45
• TPSA: 87.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	786.94
LogP ≤ 5	13.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-(N-[3-[3-phenoxazin-10-yl-5-([1,3]thiazolo[4,5-b]pyridin-2-yl)phenyl]-5-([1,3]thiazolo[4,5-b]pyridin-2-yl)phenyl]anilino)phenol?

The IUPAC name of 2-(N-[3-[3-phenoxazin-10-yl-5-([1,3]thiazolo[4,5-b]pyridin-2-yl)phenyl]-5-([1,3]thiazolo[4,5-b]pyridin-2-yl)phenyl]anilino)phenol (CID 129148072) is 2-(N-[3-[3-phenoxazin-10-yl-5-([1,3]thiazolo[4,5-b]pyridin-2-yl)phenyl]-5-([1,3]thiazolo[4,5-b]pyridin-2-yl)phenyl]anilino)phenol.

What is the SMILES notation for 2-(N-[3-[3-phenoxazin-10-yl-5-([1,3]thiazolo[4,5-b]pyridin-2-yl)phenyl]-5-([1,3]thiazolo[4,5-b]pyridin-2-yl)phenyl]anilino)phenol?

The canonical SMILES for 2-(N-[3-[3-phenoxazin-10-yl-5-([1,3]thiazolo[4,5-b]pyridin-2-yl)phenyl]-5-([1,3]thiazolo[4,5-b]pyridin-2-yl)phenyl]anilino)phenol is Oc1ccccc1N(c1ccccc1)c1cc(-c2cc(-c3nc4ncccc4s3)cc(N3c4ccccc4Oc4ccccc43)c2)cc(-c2nc3ncccc3s2)c1.

What is the InChIKey of 2-(N-[3-[3-phenoxazin-10-yl-5-([1,3]thiazolo[4,5-b]pyridin-2-yl)phenyl]-5-([1,3]thiazolo[4,5-b]pyridin-2-yl)phenyl]anilino)phenol?

The InChIKey is ZNQMUSLEACRGRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H30N6O2S2/c55-40-17-7-4-14-37(40)53(34-12-2-1-3-13-34)35-26-30(24-32(28-35)47-51-45-43(57-47)20-10-22-49-45)31-25-33(48-52-46-44(58-48)21-11-23-50-46)29-36(27-31)54-38-15-5-8-18-41(38)56-42-19-9-6-16-39(42)54/h1-29,55H.

What are the key properties of 2-(N-[3-[3-phenoxazin-10-yl-5-([1,3]thiazolo[4,5-b]pyridin-2-yl)phenyl]-5-([1,3]thiazolo[4,5-b]pyridin-2-yl)phenyl]anilino)phenol?

2-(N-[3-[3-phenoxazin-10-yl-5-([1,3]thiazolo[4,5-b]pyridin-2-yl)phenyl]-5-([1,3]thiazolo[4,5-b]pyridin-2-yl)phenyl]anilino)phenol has a molecular weight of 786.94 g/mol, XLogP of 13.45, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(N-[3-[3-phenoxazin-10-yl-5-([1,3]thiazolo[4,5-b]pyridin-2-yl)phenyl]-5-([1,3]thiazolo[4,5-b]pyridin-2-yl)phenyl]anilino)phenol is sourced from PubChem (CID 129148072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).