2-[4-(dimethylamino)phenyl]-4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one

C25H21N3O3S2 — CID 4711279

About 2-[4-(dimethylamino)phenyl]-4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one

2-[4-(dimethylamino)phenyl]-4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one (PubChem CID 4711279) has the molecular formula C25H21N3O3S2 and a molecular weight of 475.60 g/mol. Its IUPAC name is 2-[4-(dimethylamino)phenyl]-4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 2-[4-(dimethylamino)phenyl]-4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
• PubChem CID: 4711279
• Molecular Formula: C25H21N3O3S2
• Molecular Weight: 475.60 g/mol
• Exact Mass: 475.10
• IUPAC Name: 2-[4-(dimethylamino)phenyl]-4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
• SMILES: Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cccs4)C3c3ccc(N(C)C)cc3)sc2c1
• InChI: InChI=1S/C25H21N3O3S2/c1-14-6-11-17-19(13-14)33-25(26-17)28-21(15-7-9-16(10-8-15)27(2)3)20(23(30)24(28)31)22(29)18-5-4-12-32-18/h4-13,21,30H,1-3H3
• InChIKey: VJVSHSCYLCACFW-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 73.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.60
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)phenyl]-4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?

The IUPAC name of 2-[4-(dimethylamino)phenyl]-4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one (CID 4711279) is 2-[4-(dimethylamino)phenyl]-4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one.

What is the SMILES notation for 2-[4-(dimethylamino)phenyl]-4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?

The canonical SMILES for 2-[4-(dimethylamino)phenyl]-4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one is Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4cccs4)C3c3ccc(N(C)C)cc3)sc2c1.

What is the InChIKey of 2-[4-(dimethylamino)phenyl]-4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?

The InChIKey is VJVSHSCYLCACFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O3S2/c1-14-6-11-17-19(13-14)33-25(26-17)28-21(15-7-9-16(10-8-15)27(2)3)20(23(30)24(28)31)22(29)18-5-4-12-32-18/h4-13,21,30H,1-3H3.

What are the key properties of 2-[4-(dimethylamino)phenyl]-4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one?

2-[4-(dimethylamino)phenyl]-4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one has a molecular weight of 475.60 g/mol, XLogP of 5.52, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(dimethylamino)phenyl]-4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one is sourced from PubChem (CID 4711279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).