(4E)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(3-ethoxyphenyl)-4-[hydroxy-(6-methoxynaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione

C29H26N2O5S — CID 18828942

About (4E)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(3-ethoxyphenyl)-4-[hydroxy-(6-methoxynaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione

(4E)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(3-ethoxyphenyl)-4-[hydroxy-(6-methoxynaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione (PubChem CID 18828942) has the molecular formula C29H26N2O5S and a molecular weight of 514.60 g/mol. Its IUPAC name is (4E)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(3-ethoxyphenyl)-4-[hydroxy-(6-methoxynaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(3-ethoxyphenyl)-4-[hydroxy-(6-methoxynaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 18828942
• Molecular Formula: C29H26N2O5S
• Molecular Weight: 514.60 g/mol
• Exact Mass: 514.16
• IUPAC Name: (4E)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(3-ethoxyphenyl)-4-[hydroxy-(6-methoxynaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione
• SMILES: CCOc1cccc(C2/C(=C(\O)c3ccc4cc(OC)ccc4c3)C(=O)C(=O)N2c2nc(C)c(C)s2)c1
• InChI: InChI=1S/C29H26N2O5S/c1-5-36-23-8-6-7-20(15-23)25-24(27(33)28(34)31(25)29-30-16(2)17(3)37-29)26(32)21-10-9-19-14-22(35-4)12-11-18(19)13-21/h6-15,25,32H,5H2,1-4H3/b26-24+
• InChIKey: IGTLLCRWHUGMDA-SHHOIMCASA-N
• XLogP: 5.95
• TPSA: 88.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.60
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(3-ethoxyphenyl)-4-[hydroxy-(6-methoxynaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(3-ethoxyphenyl)-4-[hydroxy-(6-methoxynaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione (CID 18828942) is (4E)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(3-ethoxyphenyl)-4-[hydroxy-(6-methoxynaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(3-ethoxyphenyl)-4-[hydroxy-(6-methoxynaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(3-ethoxyphenyl)-4-[hydroxy-(6-methoxynaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione is CCOc1cccc(C2/C(=C(\O)c3ccc4cc(OC)ccc4c3)C(=O)C(=O)N2c2nc(C)c(C)s2)c1.

What is the InChIKey of (4E)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(3-ethoxyphenyl)-4-[hydroxy-(6-methoxynaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione?

The InChIKey is IGTLLCRWHUGMDA-SHHOIMCASA-N. The full InChI is InChI=1S/C29H26N2O5S/c1-5-36-23-8-6-7-20(15-23)25-24(27(33)28(34)31(25)29-30-16(2)17(3)37-29)26(32)21-10-9-19-14-22(35-4)12-11-18(19)13-21/h6-15,25,32H,5H2,1-4H3/b26-24+.

What are the key properties of (4E)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(3-ethoxyphenyl)-4-[hydroxy-(6-methoxynaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione?

(4E)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(3-ethoxyphenyl)-4-[hydroxy-(6-methoxynaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 514.60 g/mol, XLogP of 5.95, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(3-ethoxyphenyl)-4-[hydroxy-(6-methoxynaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 18828942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).