1-(6-chloro-1,3-benzothiazol-2-yl)-5-(3,4-diethoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione

C27H22ClN3O5S — CID 3268399

About 1-(6-chloro-1,3-benzothiazol-2-yl)-5-(3,4-diethoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione

1-(6-chloro-1,3-benzothiazol-2-yl)-5-(3,4-diethoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione (PubChem CID 3268399) has the molecular formula C27H22ClN3O5S and a molecular weight of 536.01 g/mol. Its IUPAC name is 1-(6-chloro-1,3-benzothiazol-2-yl)-5-(3,4-diethoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 1-(6-chloro-1,3-benzothiazol-2-yl)-5-(3,4-diethoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 3268399
• Molecular Formula: C27H22ClN3O5S
• Molecular Weight: 536.01 g/mol
• Exact Mass: 535.10
• IUPAC Name: 1-(6-chloro-1,3-benzothiazol-2-yl)-5-(3,4-diethoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione
• SMILES: CCOc1ccc(C2C(=C(O)c3ccncc3)C(=O)C(=O)N2c2nc3ccc(Cl)cc3s2)cc1OCC
• InChI: InChI=1S/C27H22ClN3O5S/c1-3-35-19-8-5-16(13-20(19)36-4-2)23-22(24(32)15-9-11-29-12-10-15)25(33)26(34)31(23)27-30-18-7-6-17(28)14-21(18)37-27/h5-14,23,32H,3-4H2,1-2H3
• InChIKey: LZJGYPKZTKSYTN-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 101.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.01
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 1-(6-chloro-1,3-benzothiazol-2-yl)-5-(3,4-diethoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione?

The IUPAC name of 1-(6-chloro-1,3-benzothiazol-2-yl)-5-(3,4-diethoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione (CID 3268399) is 1-(6-chloro-1,3-benzothiazol-2-yl)-5-(3,4-diethoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione.

What is the SMILES notation for 1-(6-chloro-1,3-benzothiazol-2-yl)-5-(3,4-diethoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione?

The canonical SMILES for 1-(6-chloro-1,3-benzothiazol-2-yl)-5-(3,4-diethoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione is CCOc1ccc(C2C(=C(O)c3ccncc3)C(=O)C(=O)N2c2nc3ccc(Cl)cc3s2)cc1OCC.

What is the InChIKey of 1-(6-chloro-1,3-benzothiazol-2-yl)-5-(3,4-diethoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione?

The InChIKey is LZJGYPKZTKSYTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClN3O5S/c1-3-35-19-8-5-16(13-20(19)36-4-2)23-22(24(32)15-9-11-29-12-10-15)25(33)26(34)31(23)27-30-18-7-6-17(28)14-21(18)37-27/h5-14,23,32H,3-4H2,1-2H3.

What are the key properties of 1-(6-chloro-1,3-benzothiazol-2-yl)-5-(3,4-diethoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione?

1-(6-chloro-1,3-benzothiazol-2-yl)-5-(3,4-diethoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 536.01 g/mol, XLogP of 5.77, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(6-chloro-1,3-benzothiazol-2-yl)-5-(3,4-diethoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 3268399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).