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

C27H18Cl2N2O4S — CID 98362943

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

(4E,5R)-1-(6-chloro-1,3-benzothiazol-2-yl)-5-(3-chlorophenyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione (PubChem CID 98362943) has the molecular formula C27H18Cl2N2O4S and a molecular weight of 537.42 g/mol. Its IUPAC name is (4E,5R)-1-(6-chloro-1,3-benzothiazol-2-yl)-5-(3-chlorophenyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E,5R)-1-(6-chloro-1,3-benzothiazol-2-yl)-5-(3-chlorophenyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione
• PubChem CID: 98362943
• Molecular Formula: C27H18Cl2N2O4S
• Molecular Weight: 537.42 g/mol
• Exact Mass: 536.04
• IUPAC Name: (4E,5R)-1-(6-chloro-1,3-benzothiazol-2-yl)-5-(3-chlorophenyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione
• SMILES: C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(c4nc5ccc(Cl)cc5s4)[C@@H]3c3cccc(Cl)c3)ccc2O1
• InChI: InChI=1S/C27H18Cl2N2O4S/c1-13-9-16-10-15(5-8-20(16)35-13)24(32)22-23(14-3-2-4-17(28)11-14)31(26(34)25(22)33)27-30-19-7-6-18(29)12-21(19)36-27/h2-8,10-13,23,32H,9H2,1H3/b24-22+/t13-,23+/m0/s1
• InChIKey: LMIYFPDDGYERDB-XLNMUAQOSA-N
• XLogP: 6.55
• 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	537.42
LogP ≤ 5	6.55
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,5R)-1-(6-chloro-1,3-benzothiazol-2-yl)-5-(3-chlorophenyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4E,5R)-1-(6-chloro-1,3-benzothiazol-2-yl)-5-(3-chlorophenyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione (CID 98362943) is (4E,5R)-1-(6-chloro-1,3-benzothiazol-2-yl)-5-(3-chlorophenyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E,5R)-1-(6-chloro-1,3-benzothiazol-2-yl)-5-(3-chlorophenyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione is C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(c4nc5ccc(Cl)cc5s4)[C@@H]3c3cccc(Cl)c3)ccc2O1.

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

The InChIKey is LMIYFPDDGYERDB-XLNMUAQOSA-N. The full InChI is InChI=1S/C27H18Cl2N2O4S/c1-13-9-16-10-15(5-8-20(16)35-13)24(32)22-23(14-3-2-4-17(28)11-14)31(26(34)25(22)33)27-30-19-7-6-18(29)12-21(19)36-27/h2-8,10-13,23,32H,9H2,1H3/b24-22+/t13-,23+/m0/s1.

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

(4E,5R)-1-(6-chloro-1,3-benzothiazol-2-yl)-5-(3-chlorophenyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione has a molecular weight of 537.42 g/mol, XLogP of 6.55, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,5R)-1-(6-chloro-1,3-benzothiazol-2-yl)-5-(3-chlorophenyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 98362943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).