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

C32H30N2O4S — CID 6189726

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

4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-2-(3-pentoxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one (PubChem CID 6189726) has the molecular formula C32H30N2O4S and a molecular weight of 538.67 g/mol. Its IUPAC name is 4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-2-(3-pentoxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-2-(3-pentoxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
• PubChem CID: 6189726
• Molecular Formula: C32H30N2O4S
• Molecular Weight: 538.67 g/mol
• Exact Mass: 538.19
• IUPAC Name: 4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-2-(3-pentoxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
• SMILES: CCCCCOc1cccc(C2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)c1
• InChI: InChI=1S/C32H30N2O4S/c1-3-4-8-18-38-24-13-9-12-23(20-24)29-28(26(35)17-15-22-10-6-5-7-11-22)30(36)31(37)34(29)32-33-25-16-14-21(2)19-27(25)39-32/h5-7,9-17,19-20,29,36H,3-4,8,18H2,1-2H3/b17-15+
• InChIKey: WTNNOZXSDMZTSZ-BMRADRMJSA-N
• XLogP: 7.36
• TPSA: 79.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.67
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-2-(3-pentoxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one (CID 6189726) is 4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-2-(3-pentoxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one.

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

The canonical SMILES for 4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-2-(3-pentoxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one is CCCCCOc1cccc(C2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)c1.

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

The InChIKey is WTNNOZXSDMZTSZ-BMRADRMJSA-N. The full InChI is InChI=1S/C32H30N2O4S/c1-3-4-8-18-38-24-13-9-12-23(20-24)29-28(26(35)17-15-22-10-6-5-7-11-22)30(36)31(37)34(29)32-33-25-16-14-21(2)19-27(25)39-32/h5-7,9-17,19-20,29,36H,3-4,8,18H2,1-2H3/b17-15+.

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

4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-2-(3-pentoxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one has a molecular weight of 538.67 g/mol, XLogP of 7.36, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-2-(3-pentoxyphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one is sourced from PubChem (CID 6189726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).