ethyl (2Z,5R)-5-(2-bromo-4,5-dimethoxyphenyl)-2-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

About ethyl (2Z,5R)-5-(2-bromo-4,5-dimethoxyphenyl)-2-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5R)-5-(2-bromo-4,5-dimethoxyphenyl)-2-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124586264) has the molecular formula C30H26BrN3O9S and a molecular weight of 684.52 g/mol. Its IUPAC name is ethyl (2Z,5R)-5-(2-bromo-4,5-dimethoxyphenyl)-2-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name	ethyl (2Z,5R)-5-(2-bromo-4,5-dimethoxyphenyl)-2-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID	124586264
Molecular Formula	C30H26BrN3O9S
Molecular Weight	684.52 g/mol
Exact Mass	683.06
IUPAC Name	ethyl (2Z,5R)-5-(2-bromo-4,5-dimethoxyphenyl)-2-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]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(-c4ccc(OC)cc4[N+](=O)[O-])o3)c(=O)n2[C@H]1c1cc(OC)c(OC)cc1Br
InChI	InChI=1S/C30H26BrN3O9S/c1-6-42-29(36)26-15(2)32-30-33(27(26)19-13-23(40-4)24(41-5)14-20(19)31)28(35)25(44-30)12-17-8-10-22(43-17)18-9-7-16(39-3)11-21(18)34(37)38/h7-14,27H,6H2,1-5H3/b25-12-/t27-/m0/s1
InChIKey	DSRQDDMZFACALU-KCQXITDRSA-N
XLogP	4.75
TPSA	144.63 Å²
H-Bond Donors
H-Bond Acceptors	12
Rotatable Bonds	9
Heavy Atoms	44
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.52
LogP ≤ 5	4.75
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,5R)-5-(2-bromo-4,5-dimethoxyphenyl)-2-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z,5R)-5-(2-bromo-4,5-dimethoxyphenyl)-2-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124586264) is ethyl (2Z,5R)-5-(2-bromo-4,5-dimethoxyphenyl)-2-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2Z,5R)-5-(2-bromo-4,5-dimethoxyphenyl)-2-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2Z,5R)-5-(2-bromo-4,5-dimethoxyphenyl)-2-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]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(-c4ccc(OC)cc4[N+](=O)[O-])o3)c(=O)n2[C@H]1c1cc(OC)c(OC)cc1Br.

What is the InChIKey of ethyl (2Z,5R)-5-(2-bromo-4,5-dimethoxyphenyl)-2-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is DSRQDDMZFACALU-KCQXITDRSA-N. The full InChI is InChI=1S/C30H26BrN3O9S/c1-6-42-29(36)26-15(2)32-30-33(27(26)19-13-23(40-4)24(41-5)14-20(19)31)28(35)25(44-30)12-17-8-10-22(43-17)18-9-7-16(39-3)11-21(18)34(37)38/h7-14,27H,6H2,1-5H3/b25-12-/t27-/m0/s1.

What are the key properties of ethyl (2Z,5R)-5-(2-bromo-4,5-dimethoxyphenyl)-2-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2Z,5R)-5-(2-bromo-4,5-dimethoxyphenyl)-2-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 684.52 g/mol, XLogP of 4.75, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5R)-5-(2-bromo-4,5-dimethoxyphenyl)-2-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124586264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).