4-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-N,N-bis(4-methoxyphenyl)aniline

C44H36N4O4S2 — CID 167351242

About 4-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-N,N-bis(4-methoxyphenyl)aniline

4-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-N,N-bis(4-methoxyphenyl)aniline (PubChem CID 167351242) has the molecular formula C44H36N4O4S2 and a molecular weight of 748.93 g/mol. Its IUPAC name is 4-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-N,N-bis(4-methoxyphenyl)aniline.

Molecular Properties

• Compound Name: 4-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-N,N-bis(4-methoxyphenyl)aniline
• PubChem CID: 167351242
• Molecular Formula: C44H36N4O4S2
• Molecular Weight: 748.93 g/mol
• Exact Mass: 748.22
• IUPAC Name: 4-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-N,N-bis(4-methoxyphenyl)aniline
• SMILES: COc1ccc(N(c2ccc(OC)cc2)c2ccc(-c3nc4sc(-c5ccc(N(c6ccc(OC)cc6)c6ccc(OC)cc6)cc5)nc4s3)cc2)cc1
• InChI: InChI=1S/C44H36N4O4S2/c1-49-37-21-13-33(14-22-37)47(34-15-23-38(50-2)24-16-34)31-9-5-29(6-10-31)41-45-43-44(53-41)46-42(54-43)30-7-11-32(12-8-30)48(35-17-25-39(51-3)26-18-35)36-19-27-40(52-4)28-20-36/h5-28H,1-4H3
• InChIKey: LBBUDVCLWHLFQM-UHFFFAOYSA-N
• XLogP: 12.06
• TPSA: 69.18 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.93
LogP ≤ 5	12.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-N,N-bis(4-methoxyphenyl)aniline?

The IUPAC name of 4-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-N,N-bis(4-methoxyphenyl)aniline (CID 167351242) is 4-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-N,N-bis(4-methoxyphenyl)aniline.

What is the SMILES notation for 4-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-N,N-bis(4-methoxyphenyl)aniline?

The canonical SMILES for 4-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-N,N-bis(4-methoxyphenyl)aniline is COc1ccc(N(c2ccc(OC)cc2)c2ccc(-c3nc4sc(-c5ccc(N(c6ccc(OC)cc6)c6ccc(OC)cc6)cc5)nc4s3)cc2)cc1.

What is the InChIKey of 4-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-N,N-bis(4-methoxyphenyl)aniline?

The InChIKey is LBBUDVCLWHLFQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H36N4O4S2/c1-49-37-21-13-33(14-22-37)47(34-15-23-38(50-2)24-16-34)31-9-5-29(6-10-31)41-45-43-44(53-41)46-42(54-43)30-7-11-32(12-8-30)48(35-17-25-39(51-3)26-18-35)36-19-27-40(52-4)28-20-36/h5-28H,1-4H3.

What are the key properties of 4-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-N,N-bis(4-methoxyphenyl)aniline?

4-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-N,N-bis(4-methoxyphenyl)aniline has a molecular weight of 748.93 g/mol, XLogP of 12.06, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]-N,N-bis(4-methoxyphenyl)aniline is sourced from PubChem (CID 167351242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).