4-hydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-(3-phenylprop-2-enoyl)-2-(4-propoxyphenyl)-2H-pyrrol-5-one

C30H26N2O5S — CID 4696812

About 4-hydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-(3-phenylprop-2-enoyl)-2-(4-propoxyphenyl)-2H-pyrrol-5-one

4-hydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-(3-phenylprop-2-enoyl)-2-(4-propoxyphenyl)-2H-pyrrol-5-one (PubChem CID 4696812) has the molecular formula C30H26N2O5S and a molecular weight of 526.61 g/mol. Its IUPAC name is 4-hydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-(3-phenylprop-2-enoyl)-2-(4-propoxyphenyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 4-hydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-(3-phenylprop-2-enoyl)-2-(4-propoxyphenyl)-2H-pyrrol-5-one
• PubChem CID: 4696812
• Molecular Formula: C30H26N2O5S
• Molecular Weight: 526.61 g/mol
• Exact Mass: 526.16
• IUPAC Name: 4-hydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-(3-phenylprop-2-enoyl)-2-(4-propoxyphenyl)-2H-pyrrol-5-one
• SMILES: CCCOc1ccc(C2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1
• InChI: InChI=1S/C30H26N2O5S/c1-3-17-37-21-12-10-20(11-13-21)27-26(24(33)16-9-19-7-5-4-6-8-19)28(34)29(35)32(27)30-31-23-15-14-22(36-2)18-25(23)38-30/h4-16,18,27,34H,3,17H2,1-2H3
• InChIKey: QAJFLSLBATUULH-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 88.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.61
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-(3-phenylprop-2-enoyl)-2-(4-propoxyphenyl)-2H-pyrrol-5-one?

The IUPAC name of 4-hydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-(3-phenylprop-2-enoyl)-2-(4-propoxyphenyl)-2H-pyrrol-5-one (CID 4696812) is 4-hydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-(3-phenylprop-2-enoyl)-2-(4-propoxyphenyl)-2H-pyrrol-5-one.

What is the SMILES notation for 4-hydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-(3-phenylprop-2-enoyl)-2-(4-propoxyphenyl)-2H-pyrrol-5-one?

The canonical SMILES for 4-hydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-(3-phenylprop-2-enoyl)-2-(4-propoxyphenyl)-2H-pyrrol-5-one is CCCOc1ccc(C2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1.

What is the InChIKey of 4-hydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-(3-phenylprop-2-enoyl)-2-(4-propoxyphenyl)-2H-pyrrol-5-one?

The InChIKey is QAJFLSLBATUULH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N2O5S/c1-3-17-37-21-12-10-20(11-13-21)27-26(24(33)16-9-19-7-5-4-6-8-19)28(34)29(35)32(27)30-31-23-15-14-22(36-2)18-25(23)38-30/h4-16,18,27,34H,3,17H2,1-2H3.

What are the key properties of 4-hydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-(3-phenylprop-2-enoyl)-2-(4-propoxyphenyl)-2H-pyrrol-5-one?

4-hydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-(3-phenylprop-2-enoyl)-2-(4-propoxyphenyl)-2H-pyrrol-5-one has a molecular weight of 526.61 g/mol, XLogP of 6.28, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-hydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-(3-phenylprop-2-enoyl)-2-(4-propoxyphenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 4696812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).