(4E)-1-(1,3-benzothiazol-2-yl)-5-(4-tert-butylphenyl)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione

C29H24Cl2N2O4S — CID 108719838

About (4E)-1-(1,3-benzothiazol-2-yl)-5-(4-tert-butylphenyl)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione

(4E)-1-(1,3-benzothiazol-2-yl)-5-(4-tert-butylphenyl)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione (PubChem CID 108719838) has the molecular formula C29H24Cl2N2O4S and a molecular weight of 567.49 g/mol. Its IUPAC name is (4E)-1-(1,3-benzothiazol-2-yl)-5-(4-tert-butylphenyl)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-(1,3-benzothiazol-2-yl)-5-(4-tert-butylphenyl)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
• PubChem CID: 108719838
• Molecular Formula: C29H24Cl2N2O4S
• Molecular Weight: 567.49 g/mol
• Exact Mass: 566.08
• IUPAC Name: (4E)-1-(1,3-benzothiazol-2-yl)-5-(4-tert-butylphenyl)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione
• SMILES: COc1c(Cl)cc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccccc4s3)C2c2ccc(C(C)(C)C)cc2)cc1Cl
• InChI: InChI=1S/C29H24Cl2N2O4S/c1-29(2,3)17-11-9-15(10-12-17)23-22(24(34)16-13-18(30)26(37-4)19(31)14-16)25(35)27(36)33(23)28-32-20-7-5-6-8-21(20)38-28/h5-14,23,34H,1-4H3/b24-22+
• InChIKey: CTNDESDPKXELIY-ZNTNEXAZSA-N
• XLogP: 7.54
• 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	567.49
LogP ≤ 5	7.54
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)-1-(1,3-benzothiazol-2-yl)-5-(4-tert-butylphenyl)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-(1,3-benzothiazol-2-yl)-5-(4-tert-butylphenyl)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione (CID 108719838) is (4E)-1-(1,3-benzothiazol-2-yl)-5-(4-tert-butylphenyl)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-1-(1,3-benzothiazol-2-yl)-5-(4-tert-butylphenyl)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione is COc1c(Cl)cc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccccc4s3)C2c2ccc(C(C)(C)C)cc2)cc1Cl.

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

The InChIKey is CTNDESDPKXELIY-ZNTNEXAZSA-N. The full InChI is InChI=1S/C29H24Cl2N2O4S/c1-29(2,3)17-11-9-15(10-12-17)23-22(24(34)16-13-18(30)26(37-4)19(31)14-16)25(35)27(36)33(23)28-32-20-7-5-6-8-21(20)38-28/h5-14,23,34H,1-4H3/b24-22+.

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

(4E)-1-(1,3-benzothiazol-2-yl)-5-(4-tert-butylphenyl)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione has a molecular weight of 567.49 g/mol, XLogP of 7.54, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-(1,3-benzothiazol-2-yl)-5-(4-tert-butylphenyl)-4-[(3,5-dichloro-4-methoxyphenyl)-hydroxymethylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108719838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).