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

C28H21N3O5S — CID 4696996

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

1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-hydroxy-2-(4-nitrophenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one (PubChem CID 4696996) has the molecular formula C28H21N3O5S and a molecular weight of 511.56 g/mol. Its IUPAC name is 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-hydroxy-2-(4-nitrophenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-hydroxy-2-(4-nitrophenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
• PubChem CID: 4696996
• Molecular Formula: C28H21N3O5S
• Molecular Weight: 511.56 g/mol
• Exact Mass: 511.12
• IUPAC Name: 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-hydroxy-2-(4-nitrophenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
• SMILES: Cc1cc(C)c2nc(N3C(=O)C(O)=C(C(=O)C=Cc4ccccc4)C3c3ccc([N+](=O)[O-])cc3)sc2c1
• InChI: InChI=1S/C28H21N3O5S/c1-16-14-17(2)24-22(15-16)37-28(29-24)30-25(19-9-11-20(12-10-19)31(35)36)23(26(33)27(30)34)21(32)13-8-18-6-4-3-5-7-18/h3-15,25,33H,1-2H3
• InChIKey: SFABREGUDDNYAH-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 113.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.56
LogP ≤ 5	6.00
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 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-hydroxy-2-(4-nitrophenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one?

The IUPAC name of 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-hydroxy-2-(4-nitrophenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one (CID 4696996) is 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-hydroxy-2-(4-nitrophenyl)-3-(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-(4-nitrophenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one?

The canonical SMILES for 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-hydroxy-2-(4-nitrophenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one is Cc1cc(C)c2nc(N3C(=O)C(O)=C(C(=O)C=Cc4ccccc4)C3c3ccc([N+](=O)[O-])cc3)sc2c1.

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

The InChIKey is SFABREGUDDNYAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21N3O5S/c1-16-14-17(2)24-22(15-16)37-28(29-24)30-25(19-9-11-20(12-10-19)31(35)36)23(26(33)27(30)34)21(32)13-8-18-6-4-3-5-7-18/h3-15,25,33H,1-2H3.

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

1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-hydroxy-2-(4-nitrophenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one has a molecular weight of 511.56 g/mol, XLogP of 6.00, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-hydroxy-2-(4-nitrophenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one is sourced from PubChem (CID 4696996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).