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

C27H19N3O5S — CID 4696945

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

4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-2-(3-nitrophenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one (PubChem CID 4696945) has the molecular formula C27H19N3O5S and a molecular weight of 497.53 g/mol. Its IUPAC name is 4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-2-(3-nitrophenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-2-(3-nitrophenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
• PubChem CID: 4696945
• Molecular Formula: C27H19N3O5S
• Molecular Weight: 497.53 g/mol
• Exact Mass: 497.10
• IUPAC Name: 4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-2-(3-nitrophenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
• SMILES: Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)C=Cc4ccccc4)C3c3cccc([N+](=O)[O-])c3)sc2c1
• InChI: InChI=1S/C27H19N3O5S/c1-16-10-12-20-22(14-16)36-27(28-20)29-24(18-8-5-9-19(15-18)30(34)35)23(25(32)26(29)33)21(31)13-11-17-6-3-2-4-7-17/h2-15,24,32H,1H3
• InChIKey: NIOROWGUDGASFP-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 113.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.53
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-2-(3-nitrophenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one (CID 4696945) is 4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-2-(3-nitrophenyl)-3-(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-nitrophenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one?

The canonical SMILES for 4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-2-(3-nitrophenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one is Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)C=Cc4ccccc4)C3c3cccc([N+](=O)[O-])c3)sc2c1.

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

The InChIKey is NIOROWGUDGASFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19N3O5S/c1-16-10-12-20-22(14-16)36-27(28-20)29-24(18-8-5-9-19(15-18)30(34)35)23(25(32)26(29)33)21(31)13-11-17-6-3-2-4-7-17/h2-15,24,32H,1H3.

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

4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-2-(3-nitrophenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one has a molecular weight of 497.53 g/mol, XLogP of 5.70, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-2-(3-nitrophenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one is sourced from PubChem (CID 4696945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).