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

C29H25ClN2O4S — CID 6171758

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

(4E)-5-(3-chlorophenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 6171758) has the molecular formula C29H25ClN2O4S and a molecular weight of 533.05 g/mol. Its IUPAC name is (4E)-5-(3-chlorophenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-5-(3-chlorophenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 6171758
• Molecular Formula: C29H25ClN2O4S
• Molecular Weight: 533.05 g/mol
• Exact Mass: 532.12
• IUPAC Name: (4E)-5-(3-chlorophenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
• SMILES: CCCOc1cccc(/C(O)=C2\C(=O)C(=O)N(c3nc4c(C)cc(C)cc4s3)C2c2cccc(Cl)c2)c1
• InChI: InChI=1S/C29H25ClN2O4S/c1-4-11-36-21-10-6-8-19(15-21)26(33)23-25(18-7-5-9-20(30)14-18)32(28(35)27(23)34)29-31-24-17(3)12-16(2)13-22(24)37-29/h5-10,12-15,25,33H,4,11H2,1-3H3/b26-23+
• InChIKey: KSSJHPZIBDSIQB-WNAAXNPUSA-N
• XLogP: 6.98
• TPSA: 79.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.05
LogP ≤ 5	6.98
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-(3-chlorophenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4E)-5-(3-chlorophenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione (CID 6171758) is (4E)-5-(3-chlorophenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-5-(3-chlorophenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione is CCCOc1cccc(/C(O)=C2\C(=O)C(=O)N(c3nc4c(C)cc(C)cc4s3)C2c2cccc(Cl)c2)c1.

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

The InChIKey is KSSJHPZIBDSIQB-WNAAXNPUSA-N. The full InChI is InChI=1S/C29H25ClN2O4S/c1-4-11-36-21-10-6-8-19(15-21)26(33)23-25(18-7-5-9-20(30)14-18)32(28(35)27(23)34)29-31-24-17(3)12-16(2)13-22(24)37-29/h5-10,12-15,25,33H,4,11H2,1-3H3/b26-23+.

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

(4E)-5-(3-chlorophenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 533.05 g/mol, XLogP of 6.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-5-(3-chlorophenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 6171758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).