(4E)-5-(4-bromophenyl)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione

C27H18BrClN2O4S — CID 6229741

About (4E)-5-(4-bromophenyl)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione

(4E)-5-(4-bromophenyl)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione (PubChem CID 6229741) has the molecular formula C27H18BrClN2O4S and a molecular weight of 581.88 g/mol. Its IUPAC name is (4E)-5-(4-bromophenyl)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-5-(4-bromophenyl)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 6229741
• Molecular Formula: C27H18BrClN2O4S
• Molecular Weight: 581.88 g/mol
• Exact Mass: 579.99
• IUPAC Name: (4E)-5-(4-bromophenyl)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione
• SMILES: CC1Cc2cc(/C(O)=C3\C(=O)C(=O)N(c4nc5ccc(Cl)cc5s4)C3c3ccc(Br)cc3)ccc2O1
• InChI: InChI=1S/C27H18BrClN2O4S/c1-13-10-16-11-15(4-9-20(16)35-13)24(32)22-23(14-2-5-17(28)6-3-14)31(26(34)25(22)33)27-30-19-8-7-18(29)12-21(19)36-27/h2-9,11-13,23,32H,10H2,1H3/b24-22+
• InChIKey: WCUOGRPSJCNIPT-ZNTNEXAZSA-N
• XLogP: 6.66
• TPSA: 79.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.88
LogP ≤ 5	6.66
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-bromophenyl)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4E)-5-(4-bromophenyl)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione (CID 6229741) is (4E)-5-(4-bromophenyl)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-5-(4-bromophenyl)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-5-(4-bromophenyl)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione is CC1Cc2cc(/C(O)=C3\C(=O)C(=O)N(c4nc5ccc(Cl)cc5s4)C3c3ccc(Br)cc3)ccc2O1.

What is the InChIKey of (4E)-5-(4-bromophenyl)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione?

The InChIKey is WCUOGRPSJCNIPT-ZNTNEXAZSA-N. The full InChI is InChI=1S/C27H18BrClN2O4S/c1-13-10-16-11-15(4-9-20(16)35-13)24(32)22-23(14-2-5-17(28)6-3-14)31(26(34)25(22)33)27-30-19-8-7-18(29)12-21(19)36-27/h2-9,11-13,23,32H,10H2,1H3/b24-22+.

What are the key properties of (4E)-5-(4-bromophenyl)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione?

(4E)-5-(4-bromophenyl)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 581.88 g/mol, XLogP of 6.66, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-5-(4-bromophenyl)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 6229741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).