1-[4-[4-[(6-chloro-1,3-benzothiazol-2-yl)amino]phenyl]phenyl]-5-methoxy-3-methylpentan-1-one

C26H25ClN2O2S — CID 150687201

About 1-[4-[4-[(6-chloro-1,3-benzothiazol-2-yl)amino]phenyl]phenyl]-5-methoxy-3-methylpentan-1-one

1-[4-[4-[(6-chloro-1,3-benzothiazol-2-yl)amino]phenyl]phenyl]-5-methoxy-3-methylpentan-1-one (PubChem CID 150687201) has the molecular formula C26H25ClN2O2S and a molecular weight of 465.02 g/mol. Its IUPAC name is 1-[4-[4-[(6-chloro-1,3-benzothiazol-2-yl)amino]phenyl]phenyl]-5-methoxy-3-methylpentan-1-one.

Molecular Properties

• Compound Name: 1-[4-[4-[(6-chloro-1,3-benzothiazol-2-yl)amino]phenyl]phenyl]-5-methoxy-3-methylpentan-1-one
• PubChem CID: 150687201
• Molecular Formula: C26H25ClN2O2S
• Molecular Weight: 465.02 g/mol
• Exact Mass: 464.13
• IUPAC Name: 1-[4-[4-[(6-chloro-1,3-benzothiazol-2-yl)amino]phenyl]phenyl]-5-methoxy-3-methylpentan-1-one
• SMILES: COCCC(C)CC(=O)c1ccc(-c2ccc(Nc3nc4ccc(Cl)cc4s3)cc2)cc1
• InChI: InChI=1S/C26H25ClN2O2S/c1-17(13-14-31-2)15-24(30)20-5-3-18(4-6-20)19-7-10-22(11-8-19)28-26-29-23-12-9-21(27)16-25(23)32-26/h3-12,16-17H,13-15H2,1-2H3,(H,28,29)
• InChIKey: JJCMLCQPXHYFNQ-UHFFFAOYSA-N
• XLogP: 7.61
• TPSA: 51.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.02
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(6-chloro-1,3-benzothiazol-2-yl)amino]phenyl]phenyl]-5-methoxy-3-methylpentan-1-one?

The IUPAC name of 1-[4-[4-[(6-chloro-1,3-benzothiazol-2-yl)amino]phenyl]phenyl]-5-methoxy-3-methylpentan-1-one (CID 150687201) is 1-[4-[4-[(6-chloro-1,3-benzothiazol-2-yl)amino]phenyl]phenyl]-5-methoxy-3-methylpentan-1-one.

What is the SMILES notation for 1-[4-[4-[(6-chloro-1,3-benzothiazol-2-yl)amino]phenyl]phenyl]-5-methoxy-3-methylpentan-1-one?

The canonical SMILES for 1-[4-[4-[(6-chloro-1,3-benzothiazol-2-yl)amino]phenyl]phenyl]-5-methoxy-3-methylpentan-1-one is COCCC(C)CC(=O)c1ccc(-c2ccc(Nc3nc4ccc(Cl)cc4s3)cc2)cc1.

What is the InChIKey of 1-[4-[4-[(6-chloro-1,3-benzothiazol-2-yl)amino]phenyl]phenyl]-5-methoxy-3-methylpentan-1-one?

The InChIKey is JJCMLCQPXHYFNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN2O2S/c1-17(13-14-31-2)15-24(30)20-5-3-18(4-6-20)19-7-10-22(11-8-19)28-26-29-23-12-9-21(27)16-25(23)32-26/h3-12,16-17H,13-15H2,1-2H3,(H,28,29).

What are the key properties of 1-[4-[4-[(6-chloro-1,3-benzothiazol-2-yl)amino]phenyl]phenyl]-5-methoxy-3-methylpentan-1-one?

1-[4-[4-[(6-chloro-1,3-benzothiazol-2-yl)amino]phenyl]phenyl]-5-methoxy-3-methylpentan-1-one has a molecular weight of 465.02 g/mol, XLogP of 7.61, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[(6-chloro-1,3-benzothiazol-2-yl)amino]phenyl]phenyl]-5-methoxy-3-methylpentan-1-one is sourced from PubChem (CID 150687201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).