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

C29H23BrN2O4S — CID 45128630

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

(4Z)-5-(4-bromophenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione (PubChem CID 45128630) has the molecular formula C29H23BrN2O4S and a molecular weight of 575.48 g/mol. Its IUPAC name is (4Z)-5-(4-bromophenyl)-1-(4,6-dimethyl-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: (4Z)-5-(4-bromophenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 45128630
• Molecular Formula: C29H23BrN2O4S
• Molecular Weight: 575.48 g/mol
• Exact Mass: 574.06
• IUPAC Name: (4Z)-5-(4-bromophenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione
• SMILES: Cc1cc(C)c2nc(N3C(=O)C(=O)/C(=C(\O)c4ccc5c(c4)CC(C)O5)C3c3ccc(Br)cc3)sc2c1
• InChI: InChI=1S/C29H23BrN2O4S/c1-14-10-15(2)24-22(11-14)37-29(31-24)32-25(17-4-7-20(30)8-5-17)23(27(34)28(32)35)26(33)18-6-9-21-19(13-18)12-16(3)36-21/h4-11,13,16,25,33H,12H2,1-3H3/b26-23-
• InChIKey: NSTLULFUDMMLLY-RWEWTDSWSA-N
• XLogP: 6.63
• TPSA: 79.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.48
LogP ≤ 5	6.63
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 (4Z)-5-(4-bromophenyl)-1-(4,6-dimethyl-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 (4Z)-5-(4-bromophenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione (CID 45128630) is (4Z)-5-(4-bromophenyl)-1-(4,6-dimethyl-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 (4Z)-5-(4-bromophenyl)-1-(4,6-dimethyl-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 (4Z)-5-(4-bromophenyl)-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione is Cc1cc(C)c2nc(N3C(=O)C(=O)/C(=C(\O)c4ccc5c(c4)CC(C)O5)C3c3ccc(Br)cc3)sc2c1.

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

The InChIKey is NSTLULFUDMMLLY-RWEWTDSWSA-N. The full InChI is InChI=1S/C29H23BrN2O4S/c1-14-10-15(2)24-22(11-14)37-29(31-24)32-25(17-4-7-20(30)8-5-17)23(27(34)28(32)35)26(33)18-6-9-21-19(13-18)12-16(3)36-21/h4-11,13,16,25,33H,12H2,1-3H3/b26-23-.

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

(4Z)-5-(4-bromophenyl)-1-(4,6-dimethyl-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 575.48 g/mol, XLogP of 6.63, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-5-(4-bromophenyl)-1-(4,6-dimethyl-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 45128630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).