ethyl (2E)-5-(2,5-dimethoxyphenyl)-2-[[4-(dimethylamino)phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

About ethyl (2E)-5-(2,5-dimethoxyphenyl)-2-[[4-(dimethylamino)phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E)-5-(2,5-dimethoxyphenyl)-2-[[4-(dimethylamino)phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 19574925) has the molecular formula C27H29N3O5S and a molecular weight of 507.61 g/mol. Its IUPAC name is ethyl (2E)-5-(2,5-dimethoxyphenyl)-2-[[4-(dimethylamino)phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name	ethyl (2E)-5-(2,5-dimethoxyphenyl)-2-[[4-(dimethylamino)phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID	19574925
Molecular Formula	C27H29N3O5S
Molecular Weight	507.61 g/mol
Exact Mass	507.18
IUPAC Name	ethyl (2E)-5-(2,5-dimethoxyphenyl)-2-[[4-(dimethylamino)phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILES	CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N(C)C)cc3)c(=O)n2C1c1cc(OC)ccc1OC
InChI	InChI=1S/C27H29N3O5S/c1-7-35-26(32)23-16(2)28-27-30(24(23)20-15-19(33-5)12-13-21(20)34-6)25(31)22(36-27)14-17-8-10-18(11-9-17)29(3)4/h8-15,24H,7H2,1-6H3/b22-14+
InChIKey	GHJGPHCLNLSTFC-HYARGMPZSA-N
XLogP	2.88
TPSA	82.36 Å²
H-Bond Donors
H-Bond Acceptors	9
Rotatable Bonds	7
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.61
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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 ethyl (2E)-5-(2,5-dimethoxyphenyl)-2-[[4-(dimethylamino)phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2E)-5-(2,5-dimethoxyphenyl)-2-[[4-(dimethylamino)phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 19574925) is ethyl (2E)-5-(2,5-dimethoxyphenyl)-2-[[4-(dimethylamino)phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2E)-5-(2,5-dimethoxyphenyl)-2-[[4-(dimethylamino)phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2E)-5-(2,5-dimethoxyphenyl)-2-[[4-(dimethylamino)phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N(C)C)cc3)c(=O)n2C1c1cc(OC)ccc1OC.

What is the InChIKey of ethyl (2E)-5-(2,5-dimethoxyphenyl)-2-[[4-(dimethylamino)phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is GHJGPHCLNLSTFC-HYARGMPZSA-N. The full InChI is InChI=1S/C27H29N3O5S/c1-7-35-26(32)23-16(2)28-27-30(24(23)20-15-19(33-5)12-13-21(20)34-6)25(31)22(36-27)14-17-8-10-18(11-9-17)29(3)4/h8-15,24H,7H2,1-6H3/b22-14+.

What are the key properties of ethyl (2E)-5-(2,5-dimethoxyphenyl)-2-[[4-(dimethylamino)phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2E)-5-(2,5-dimethoxyphenyl)-2-[[4-(dimethylamino)phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 507.61 g/mol, XLogP of 2.88, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E)-5-(2,5-dimethoxyphenyl)-2-[[4-(dimethylamino)phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 19574925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).