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

C33H31ClN4O5S — CID 5270208

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

1-(6-chloro-1,3-benzothiazol-2-yl)-5-(3-ethoxy-4-pentoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione (PubChem CID 5270208) has the molecular formula C33H31ClN4O5S and a molecular weight of 631.15 g/mol. Its IUPAC name is 1-(6-chloro-1,3-benzothiazol-2-yl)-5-(3-ethoxy-4-pentoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 1-(6-chloro-1,3-benzothiazol-2-yl)-5-(3-ethoxy-4-pentoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 5270208
• Molecular Formula: C33H31ClN4O5S
• Molecular Weight: 631.15 g/mol
• Exact Mass: 630.17
• IUPAC Name: 1-(6-chloro-1,3-benzothiazol-2-yl)-5-(3-ethoxy-4-pentoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione
• SMILES: CCCCCOc1ccc(C2C(=C(O)c3c(C)nc4ccccn34)C(=O)C(=O)N2c2nc3ccc(Cl)cc3s2)cc1OCC
• InChI: InChI=1S/C33H31ClN4O5S/c1-4-6-9-16-43-23-14-11-20(17-24(23)42-5-2)29-27(30(39)28-19(3)35-26-10-7-8-15-37(26)28)31(40)32(41)38(29)33-36-22-13-12-21(34)18-25(22)44-33/h7-8,10-15,17-18,29,39H,4-6,9,16H2,1-3H3
• InChIKey: RQZIMVJHGWLEDY-UHFFFAOYSA-N
• XLogP: 7.50
• TPSA: 106.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.15
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-ethoxy-4-pentoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione?

The IUPAC name of 1-(6-chloro-1,3-benzothiazol-2-yl)-5-(3-ethoxy-4-pentoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione (CID 5270208) is 1-(6-chloro-1,3-benzothiazol-2-yl)-5-(3-ethoxy-4-pentoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione.

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

The canonical SMILES for 1-(6-chloro-1,3-benzothiazol-2-yl)-5-(3-ethoxy-4-pentoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione is CCCCCOc1ccc(C2C(=C(O)c3c(C)nc4ccccn34)C(=O)C(=O)N2c2nc3ccc(Cl)cc3s2)cc1OCC.

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

The InChIKey is RQZIMVJHGWLEDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31ClN4O5S/c1-4-6-9-16-43-23-14-11-20(17-24(23)42-5-2)29-27(30(39)28-19(3)35-26-10-7-8-15-37(26)28)31(40)32(41)38(29)33-36-22-13-12-21(34)18-25(22)44-33/h7-8,10-15,17-18,29,39H,4-6,9,16H2,1-3H3.

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

1-(6-chloro-1,3-benzothiazol-2-yl)-5-(3-ethoxy-4-pentoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 631.15 g/mol, XLogP of 7.50, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(6-chloro-1,3-benzothiazol-2-yl)-5-(3-ethoxy-4-pentoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 5270208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).