2-[4-(4-chlorophenyl)-2-[3-methoxy-4-(5-methyl-1H-imidazol-2-yl)anilino]-6,7-dihydro-5H-1,3-benzothiazol-4-yl]acetonitrile

C26H24ClN5OS — CID 87554193

About 2-[4-(4-chlorophenyl)-2-[3-methoxy-4-(5-methyl-1H-imidazol-2-yl)anilino]-6,7-dihydro-5H-1,3-benzothiazol-4-yl]acetonitrile

2-[4-(4-chlorophenyl)-2-[3-methoxy-4-(5-methyl-1H-imidazol-2-yl)anilino]-6,7-dihydro-5H-1,3-benzothiazol-4-yl]acetonitrile (PubChem CID 87554193) has the molecular formula C26H24ClN5OS and a molecular weight of 490.03 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)-2-[3-methoxy-4-(5-methyl-1H-imidazol-2-yl)anilino]-6,7-dihydro-5H-1,3-benzothiazol-4-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[4-(4-chlorophenyl)-2-[3-methoxy-4-(5-methyl-1H-imidazol-2-yl)anilino]-6,7-dihydro-5H-1,3-benzothiazol-4-yl]acetonitrile
• PubChem CID: 87554193
• Molecular Formula: C26H24ClN5OS
• Molecular Weight: 490.03 g/mol
• Exact Mass: 489.14
• IUPAC Name: 2-[4-(4-chlorophenyl)-2-[3-methoxy-4-(5-methyl-1H-imidazol-2-yl)anilino]-6,7-dihydro-5H-1,3-benzothiazol-4-yl]acetonitrile
• SMILES: COc1cc(Nc2nc3c(s2)CCCC3(CC#N)c2ccc(Cl)cc2)ccc1-c1ncc(C)[nH]1
• InChI: InChI=1S/C26H24ClN5OS/c1-16-15-29-24(30-16)20-10-9-19(14-21(20)33-2)31-25-32-23-22(34-25)4-3-11-26(23,12-13-28)17-5-7-18(27)8-6-17/h5-10,14-15H,3-4,11-12H2,1-2H3,(H,29,30)(H,31,32)
• InChIKey: URCZSGLVAHZKJT-UHFFFAOYSA-N
• XLogP: 6.78
• TPSA: 86.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.03
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorophenyl)-2-[3-methoxy-4-(5-methyl-1H-imidazol-2-yl)anilino]-6,7-dihydro-5H-1,3-benzothiazol-4-yl]acetonitrile?

The IUPAC name of 2-[4-(4-chlorophenyl)-2-[3-methoxy-4-(5-methyl-1H-imidazol-2-yl)anilino]-6,7-dihydro-5H-1,3-benzothiazol-4-yl]acetonitrile (CID 87554193) is 2-[4-(4-chlorophenyl)-2-[3-methoxy-4-(5-methyl-1H-imidazol-2-yl)anilino]-6,7-dihydro-5H-1,3-benzothiazol-4-yl]acetonitrile.

What is the SMILES notation for 2-[4-(4-chlorophenyl)-2-[3-methoxy-4-(5-methyl-1H-imidazol-2-yl)anilino]-6,7-dihydro-5H-1,3-benzothiazol-4-yl]acetonitrile?

The canonical SMILES for 2-[4-(4-chlorophenyl)-2-[3-methoxy-4-(5-methyl-1H-imidazol-2-yl)anilino]-6,7-dihydro-5H-1,3-benzothiazol-4-yl]acetonitrile is COc1cc(Nc2nc3c(s2)CCCC3(CC#N)c2ccc(Cl)cc2)ccc1-c1ncc(C)[nH]1.

What is the InChIKey of 2-[4-(4-chlorophenyl)-2-[3-methoxy-4-(5-methyl-1H-imidazol-2-yl)anilino]-6,7-dihydro-5H-1,3-benzothiazol-4-yl]acetonitrile?

The InChIKey is URCZSGLVAHZKJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN5OS/c1-16-15-29-24(30-16)20-10-9-19(14-21(20)33-2)31-25-32-23-22(34-25)4-3-11-26(23,12-13-28)17-5-7-18(27)8-6-17/h5-10,14-15H,3-4,11-12H2,1-2H3,(H,29,30)(H,31,32).

What are the key properties of 2-[4-(4-chlorophenyl)-2-[3-methoxy-4-(5-methyl-1H-imidazol-2-yl)anilino]-6,7-dihydro-5H-1,3-benzothiazol-4-yl]acetonitrile?

2-[4-(4-chlorophenyl)-2-[3-methoxy-4-(5-methyl-1H-imidazol-2-yl)anilino]-6,7-dihydro-5H-1,3-benzothiazol-4-yl]acetonitrile has a molecular weight of 490.03 g/mol, XLogP of 6.78, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(4-chlorophenyl)-2-[3-methoxy-4-(5-methyl-1H-imidazol-2-yl)anilino]-6,7-dihydro-5H-1,3-benzothiazol-4-yl]acetonitrile is sourced from PubChem (CID 87554193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).