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

C28H28N2O5S — CID 6189004

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

4-hydroxy-2-[3-methoxy-4-(3-methylbutoxy)phenyl]-3-[(E)-3-phenylprop-2-enoyl]-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one (PubChem CID 6189004) has the molecular formula C28H28N2O5S and a molecular weight of 504.61 g/mol. Its IUPAC name is 4-hydroxy-2-[3-methoxy-4-(3-methylbutoxy)phenyl]-3-[(E)-3-phenylprop-2-enoyl]-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 4-hydroxy-2-[3-methoxy-4-(3-methylbutoxy)phenyl]-3-[(E)-3-phenylprop-2-enoyl]-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one
• PubChem CID: 6189004
• Molecular Formula: C28H28N2O5S
• Molecular Weight: 504.61 g/mol
• Exact Mass: 504.17
• IUPAC Name: 4-hydroxy-2-[3-methoxy-4-(3-methylbutoxy)phenyl]-3-[(E)-3-phenylprop-2-enoyl]-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one
• SMILES: COc1cc(C2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2c2nccs2)ccc1OCCC(C)C
• InChI: InChI=1S/C28H28N2O5S/c1-18(2)13-15-35-22-12-10-20(17-23(22)34-3)25-24(21(31)11-9-19-7-5-4-6-8-19)26(32)27(33)30(25)28-29-14-16-36-28/h4-12,14,16-18,25,32H,13,15H2,1-3H3/b11-9+
• InChIKey: NSJSDHOWKABIKW-PKNBQFBNSA-N
• XLogP: 5.76
• TPSA: 88.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.61
LogP ≤ 5	5.76
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-2-[3-methoxy-4-(3-methylbutoxy)phenyl]-3-[(E)-3-phenylprop-2-enoyl]-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one?

The IUPAC name of 4-hydroxy-2-[3-methoxy-4-(3-methylbutoxy)phenyl]-3-[(E)-3-phenylprop-2-enoyl]-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one (CID 6189004) is 4-hydroxy-2-[3-methoxy-4-(3-methylbutoxy)phenyl]-3-[(E)-3-phenylprop-2-enoyl]-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one.

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

The canonical SMILES for 4-hydroxy-2-[3-methoxy-4-(3-methylbutoxy)phenyl]-3-[(E)-3-phenylprop-2-enoyl]-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one is COc1cc(C2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2c2nccs2)ccc1OCCC(C)C.

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

The InChIKey is NSJSDHOWKABIKW-PKNBQFBNSA-N. The full InChI is InChI=1S/C28H28N2O5S/c1-18(2)13-15-35-22-12-10-20(17-23(22)34-3)25-24(21(31)11-9-19-7-5-4-6-8-19)26(32)27(33)30(25)28-29-14-16-36-28/h4-12,14,16-18,25,32H,13,15H2,1-3H3/b11-9+.

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

4-hydroxy-2-[3-methoxy-4-(3-methylbutoxy)phenyl]-3-[(E)-3-phenylprop-2-enoyl]-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one has a molecular weight of 504.61 g/mol, XLogP of 5.76, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-hydroxy-2-[3-methoxy-4-(3-methylbutoxy)phenyl]-3-[(E)-3-phenylprop-2-enoyl]-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one is sourced from PubChem (CID 6189004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).