1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-hydroxy-2-[3-(3-methylbutoxy)phenyl]-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one

C33H32N2O4S — CID 6189778

About 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-hydroxy-2-[3-(3-methylbutoxy)phenyl]-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one

1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-hydroxy-2-[3-(3-methylbutoxy)phenyl]-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one (PubChem CID 6189778) has the molecular formula C33H32N2O4S and a molecular weight of 552.70 g/mol. Its IUPAC name is 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-hydroxy-2-[3-(3-methylbutoxy)phenyl]-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-hydroxy-2-[3-(3-methylbutoxy)phenyl]-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
• PubChem CID: 6189778
• Molecular Formula: C33H32N2O4S
• Molecular Weight: 552.70 g/mol
• Exact Mass: 552.21
• IUPAC Name: 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-hydroxy-2-[3-(3-methylbutoxy)phenyl]-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
• SMILES: Cc1cc(C)c2nc(N3C(=O)C(O)=C(C(=O)/C=C/c4ccccc4)C3c3cccc(OCCC(C)C)c3)sc2c1
• InChI: InChI=1S/C33H32N2O4S/c1-20(2)15-16-39-25-12-8-11-24(19-25)30-28(26(36)14-13-23-9-6-5-7-10-23)31(37)32(38)35(30)33-34-29-22(4)17-21(3)18-27(29)40-33/h5-14,17-20,30,37H,15-16H2,1-4H3/b14-13+
• InChIKey: CRQWATMCIZJJRA-BUHFOSPRSA-N
• XLogP: 7.52
• TPSA: 79.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.70
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-hydroxy-2-[3-(3-methylbutoxy)phenyl]-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one?

The IUPAC name of 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-hydroxy-2-[3-(3-methylbutoxy)phenyl]-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one (CID 6189778) is 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-hydroxy-2-[3-(3-methylbutoxy)phenyl]-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one.

What is the SMILES notation for 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-hydroxy-2-[3-(3-methylbutoxy)phenyl]-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one?

The canonical SMILES for 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-hydroxy-2-[3-(3-methylbutoxy)phenyl]-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one is Cc1cc(C)c2nc(N3C(=O)C(O)=C(C(=O)/C=C/c4ccccc4)C3c3cccc(OCCC(C)C)c3)sc2c1.

What is the InChIKey of 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-hydroxy-2-[3-(3-methylbutoxy)phenyl]-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one?

The InChIKey is CRQWATMCIZJJRA-BUHFOSPRSA-N. The full InChI is InChI=1S/C33H32N2O4S/c1-20(2)15-16-39-25-12-8-11-24(19-25)30-28(26(36)14-13-23-9-6-5-7-10-23)31(37)32(38)35(30)33-34-29-22(4)17-21(3)18-27(29)40-33/h5-14,17-20,30,37H,15-16H2,1-4H3/b14-13+.

What are the key properties of 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-hydroxy-2-[3-(3-methylbutoxy)phenyl]-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one?

1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-hydroxy-2-[3-(3-methylbutoxy)phenyl]-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one has a molecular weight of 552.70 g/mol, XLogP of 7.52, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-hydroxy-2-[3-(3-methylbutoxy)phenyl]-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one is sourced from PubChem (CID 6189778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).