(4E)-5-(4-tert-butylphenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione

C31H30N2O4S — CID 6164940

About (4E)-5-(4-tert-butylphenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione

(4E)-5-(4-tert-butylphenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 6164940) has the molecular formula C31H30N2O4S and a molecular weight of 526.66 g/mol. Its IUPAC name is (4E)-5-(4-tert-butylphenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-5-(4-tert-butylphenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 6164940
• Molecular Formula: C31H30N2O4S
• Molecular Weight: 526.66 g/mol
• Exact Mass: 526.19
• IUPAC Name: (4E)-5-(4-tert-butylphenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
• SMILES: COc1cccc(/C(O)=C2\C(=O)C(=O)N(c3nc4c(C)cc(C)cc4s3)C2c2ccc(C(C)(C)C)cc2)c1
• InChI: InChI=1S/C31H30N2O4S/c1-17-14-18(2)25-23(15-17)38-30(32-25)33-26(19-10-12-21(13-11-19)31(3,4)5)24(28(35)29(33)36)27(34)20-8-7-9-22(16-20)37-6/h7-16,26,34H,1-6H3/b27-24+
• InChIKey: WXBGRRDNWFQYRK-SOYKGTTHSA-N
• XLogP: 6.85
• TPSA: 79.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.66
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4E)-5-(4-tert-butylphenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4E)-5-(4-tert-butylphenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione (CID 6164940) is (4E)-5-(4-tert-butylphenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-5-(4-tert-butylphenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-5-(4-tert-butylphenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione is COc1cccc(/C(O)=C2\C(=O)C(=O)N(c3nc4c(C)cc(C)cc4s3)C2c2ccc(C(C)(C)C)cc2)c1.

What is the InChIKey of (4E)-5-(4-tert-butylphenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione?

The InChIKey is WXBGRRDNWFQYRK-SOYKGTTHSA-N. The full InChI is InChI=1S/C31H30N2O4S/c1-17-14-18(2)25-23(15-17)38-30(32-25)33-26(19-10-12-21(13-11-19)31(3,4)5)24(28(35)29(33)36)27(34)20-8-7-9-22(16-20)37-6/h7-16,26,34H,1-6H3/b27-24+.

What are the key properties of (4E)-5-(4-tert-butylphenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione?

(4E)-5-(4-tert-butylphenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 526.66 g/mol, XLogP of 6.85, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-5-(4-tert-butylphenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 6164940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).