ethyl (2Z,5S)-5-(2,5-dimethoxyphenyl)-2-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

About ethyl (2Z,5S)-5-(2,5-dimethoxyphenyl)-2-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5S)-5-(2,5-dimethoxyphenyl)-2-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124600685) has the molecular formula C32H31N3O9S and a molecular weight of 633.68 g/mol. Its IUPAC name is ethyl (2Z,5S)-5-(2,5-dimethoxyphenyl)-2-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name	ethyl (2Z,5S)-5-(2,5-dimethoxyphenyl)-2-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID	124600685
Molecular Formula	C32H31N3O9S
Molecular Weight	633.68 g/mol
Exact Mass	633.18
IUPAC Name	ethyl (2Z,5S)-5-(2,5-dimethoxyphenyl)-2-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILES	CCCC1=C(C(=O)OCC)[C@H](c2cc(OC)ccc2OC)n2c(s/c(=C\c3ccc(-c4cc([N+](=O)[O-])ccc4OC)o3)c2=O)=N1
InChI	InChI=1S/C32H31N3O9S/c1-6-8-23-28(31(37)43-7-2)29(22-16-19(40-3)10-13-25(22)42-5)34-30(36)27(45-32(34)33-23)17-20-11-14-26(44-20)21-15-18(35(38)39)9-12-24(21)41-4/h9-17,29H,6-8H2,1-5H3/b27-17-/t29-/m0/s1
InChIKey	PRESQIWLXLXIBJ-PKYOQBLNSA-N
XLogP	4.77
TPSA	144.63 Å²
H-Bond Donors
H-Bond Acceptors	12
Rotatable Bonds	11
Heavy Atoms	45
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.68
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5S)-5-(2,5-dimethoxyphenyl)-2-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z,5S)-5-(2,5-dimethoxyphenyl)-2-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124600685) is ethyl (2Z,5S)-5-(2,5-dimethoxyphenyl)-2-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2Z,5S)-5-(2,5-dimethoxyphenyl)-2-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2Z,5S)-5-(2,5-dimethoxyphenyl)-2-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCCC1=C(C(=O)OCC)[C@H](c2cc(OC)ccc2OC)n2c(s/c(=C\c3ccc(-c4cc([N+](=O)[O-])ccc4OC)o3)c2=O)=N1.

What is the InChIKey of ethyl (2Z,5S)-5-(2,5-dimethoxyphenyl)-2-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is PRESQIWLXLXIBJ-PKYOQBLNSA-N. The full InChI is InChI=1S/C32H31N3O9S/c1-6-8-23-28(31(37)43-7-2)29(22-16-19(40-3)10-13-25(22)42-5)34-30(36)27(45-32(34)33-23)17-20-11-14-26(44-20)21-15-18(35(38)39)9-12-24(21)41-4/h9-17,29H,6-8H2,1-5H3/b27-17-/t29-/m0/s1.

What are the key properties of ethyl (2Z,5S)-5-(2,5-dimethoxyphenyl)-2-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2Z,5S)-5-(2,5-dimethoxyphenyl)-2-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 633.68 g/mol, XLogP of 4.77, 11 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5S)-5-(2,5-dimethoxyphenyl)-2-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124600685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).