diethyl (2E)-5-amino-7-[4-(dimethylamino)phenyl]-2-[[4-(dimethylamino)phenyl]methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate

About diethyl (2E)-5-amino-7-[4-(dimethylamino)phenyl]-2-[[4-(dimethylamino)phenyl]methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate

diethyl (2E)-5-amino-7-[4-(dimethylamino)phenyl]-2-[[4-(dimethylamino)phenyl]methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate (PubChem CID 54604550) has the molecular formula C30H34N4O5S and a molecular weight of 562.69 g/mol. Its IUPAC name is diethyl (2E)-5-amino-7-[4-(dimethylamino)phenyl]-2-[[4-(dimethylamino)phenyl]methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate.

Molecular Properties

Compound Name	diethyl (2E)-5-amino-7-[4-(dimethylamino)phenyl]-2-[[4-(dimethylamino)phenyl]methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate
PubChem CID	54604550
Molecular Formula	C30H34N4O5S
Molecular Weight	562.69 g/mol
Exact Mass	562.22
IUPAC Name	diethyl (2E)-5-amino-7-[4-(dimethylamino)phenyl]-2-[[4-(dimethylamino)phenyl]methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate
SMILES	CCOC(=O)C1=C(N)n2c(s/c(=C/c3ccc(N(C)C)cc3)c2=O)=C(C(=O)OCC)C1c1ccc(N(C)C)cc1
InChI	InChI=1S/C30H34N4O5S/c1-7-38-29(36)24-23(19-11-15-21(16-12-19)33(5)6)25(30(37)39-8-2)28-34(26(24)31)27(35)22(40-28)17-18-9-13-20(14-10-18)32(3)4/h9-17,23H,7-8,31H2,1-6H3/b22-17+
InChIKey	WTHWDXBCKLXVSF-OQKWZONESA-N
XLogP	2.07
TPSA	107.10 Å²
H-Bond Donors	1
H-Bond Acceptors	10
Rotatable Bonds	8
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.69
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of diethyl (2E)-5-amino-7-[4-(dimethylamino)phenyl]-2-[[4-(dimethylamino)phenyl]methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate?

The IUPAC name of diethyl (2E)-5-amino-7-[4-(dimethylamino)phenyl]-2-[[4-(dimethylamino)phenyl]methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate (CID 54604550) is diethyl (2E)-5-amino-7-[4-(dimethylamino)phenyl]-2-[[4-(dimethylamino)phenyl]methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate.

What is the SMILES notation for diethyl (2E)-5-amino-7-[4-(dimethylamino)phenyl]-2-[[4-(dimethylamino)phenyl]methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate?

The canonical SMILES for diethyl (2E)-5-amino-7-[4-(dimethylamino)phenyl]-2-[[4-(dimethylamino)phenyl]methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate is CCOC(=O)C1=C(N)n2c(s/c(=C/c3ccc(N(C)C)cc3)c2=O)=C(C(=O)OCC)C1c1ccc(N(C)C)cc1.

What is the InChIKey of diethyl (2E)-5-amino-7-[4-(dimethylamino)phenyl]-2-[[4-(dimethylamino)phenyl]methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate?

The InChIKey is WTHWDXBCKLXVSF-OQKWZONESA-N. The full InChI is InChI=1S/C30H34N4O5S/c1-7-38-29(36)24-23(19-11-15-21(16-12-19)33(5)6)25(30(37)39-8-2)28-34(26(24)31)27(35)22(40-28)17-18-9-13-20(14-10-18)32(3)4/h9-17,23H,7-8,31H2,1-6H3/b22-17+.

What are the key properties of diethyl (2E)-5-amino-7-[4-(dimethylamino)phenyl]-2-[[4-(dimethylamino)phenyl]methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate?

diethyl (2E)-5-amino-7-[4-(dimethylamino)phenyl]-2-[[4-(dimethylamino)phenyl]methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate has a molecular weight of 562.69 g/mol, XLogP of 2.07, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl (2E)-5-amino-7-[4-(dimethylamino)phenyl]-2-[[4-(dimethylamino)phenyl]methylidene]-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarboxylate is sourced from PubChem (CID 54604550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).