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

C28H21ClN4O5S — CID 5270174

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

1-(6-chloro-1,3-benzothiazol-2-yl)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione (PubChem CID 5270174) has the molecular formula C28H21ClN4O5S and a molecular weight of 561.02 g/mol. Its IUPAC name is 1-(6-chloro-1,3-benzothiazol-2-yl)-5-(3,4-dimethoxyphenyl)-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-(3,4-dimethoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 5270174
• Molecular Formula: C28H21ClN4O5S
• Molecular Weight: 561.02 g/mol
• Exact Mass: 560.09
• IUPAC Name: 1-(6-chloro-1,3-benzothiazol-2-yl)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione
• SMILES: COc1ccc(C2C(=C(O)c3c(C)nc4ccccn34)C(=O)C(=O)N2c2nc3ccc(Cl)cc3s2)cc1OC
• InChI: InChI=1S/C28H21ClN4O5S/c1-14-23(32-11-5-4-6-21(32)30-14)25(34)22-24(15-7-10-18(37-2)19(12-15)38-3)33(27(36)26(22)35)28-31-17-9-8-16(29)13-20(17)39-28/h4-13,24,34H,1-3H3
• InChIKey: ZFESCUPMNLDJMB-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 106.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.02
LogP ≤ 5	5.55
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': '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-dimethoxyphenyl)-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-(3,4-dimethoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione (CID 5270174) is 1-(6-chloro-1,3-benzothiazol-2-yl)-5-(3,4-dimethoxyphenyl)-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-(3,4-dimethoxyphenyl)-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-(3,4-dimethoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione is COc1ccc(C2C(=C(O)c3c(C)nc4ccccn34)C(=O)C(=O)N2c2nc3ccc(Cl)cc3s2)cc1OC.

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

The InChIKey is ZFESCUPMNLDJMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21ClN4O5S/c1-14-23(32-11-5-4-6-21(32)30-14)25(34)22-24(15-7-10-18(37-2)19(12-15)38-3)33(27(36)26(22)35)28-31-17-9-8-16(29)13-20(17)39-28/h4-13,24,34H,1-3H3.

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

1-(6-chloro-1,3-benzothiazol-2-yl)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 561.02 g/mol, XLogP of 5.55, 5 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-(3,4-dimethoxyphenyl)-4-[hydroxy-(2-methylimidazo[1,2-a]pyridin-3-yl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 5270174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).