N-[[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-(6-methyl-1,3-benzothiazol-2-yl)aniline

C29H25FN2O2S — CID 3673192

About N-[[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-(6-methyl-1,3-benzothiazol-2-yl)aniline

N-[[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-(6-methyl-1,3-benzothiazol-2-yl)aniline (PubChem CID 3673192) has the molecular formula C29H25FN2O2S and a molecular weight of 484.60 g/mol. Its IUPAC name is N-[[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-(6-methyl-1,3-benzothiazol-2-yl)aniline.

Molecular Properties

• Compound Name: N-[[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-(6-methyl-1,3-benzothiazol-2-yl)aniline
• PubChem CID: 3673192
• Molecular Formula: C29H25FN2O2S
• Molecular Weight: 484.60 g/mol
• Exact Mass: 484.16
• IUPAC Name: N-[[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-(6-methyl-1,3-benzothiazol-2-yl)aniline
• SMILES: COc1cccc(CNc2ccc(-c3nc4ccc(C)cc4s3)cc2)c1OCc1ccccc1F
• InChI: InChI=1S/C29H25FN2O2S/c1-19-10-15-25-27(16-19)35-29(32-25)20-11-13-23(14-12-20)31-17-21-7-5-9-26(33-2)28(21)34-18-22-6-3-4-8-24(22)30/h3-16,31H,17-18H2,1-2H3
• InChIKey: DBPQBQAAKTXXKL-UHFFFAOYSA-N
• XLogP: 7.61
• TPSA: 43.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.60
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-(6-methyl-1,3-benzothiazol-2-yl)aniline?

The IUPAC name of N-[[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-(6-methyl-1,3-benzothiazol-2-yl)aniline (CID 3673192) is N-[[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-(6-methyl-1,3-benzothiazol-2-yl)aniline.

What is the SMILES notation for N-[[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-(6-methyl-1,3-benzothiazol-2-yl)aniline?

The canonical SMILES for N-[[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-(6-methyl-1,3-benzothiazol-2-yl)aniline is COc1cccc(CNc2ccc(-c3nc4ccc(C)cc4s3)cc2)c1OCc1ccccc1F.

What is the InChIKey of N-[[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-(6-methyl-1,3-benzothiazol-2-yl)aniline?

The InChIKey is DBPQBQAAKTXXKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FN2O2S/c1-19-10-15-25-27(16-19)35-29(32-25)20-11-13-23(14-12-20)31-17-21-7-5-9-26(33-2)28(21)34-18-22-6-3-4-8-24(22)30/h3-16,31H,17-18H2,1-2H3.

What are the key properties of N-[[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-(6-methyl-1,3-benzothiazol-2-yl)aniline?

N-[[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-(6-methyl-1,3-benzothiazol-2-yl)aniline has a molecular weight of 484.60 g/mol, XLogP of 7.61, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-(6-methyl-1,3-benzothiazol-2-yl)aniline is sourced from PubChem (CID 3673192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).