ethyl (2E,5S)-2-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

About ethyl (2E,5S)-2-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E,5S)-2-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 2285943) has the molecular formula C25H18ClN3O6S2 and a molecular weight of 556.02 g/mol. Its IUPAC name is ethyl (2E,5S)-2-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name	ethyl (2E,5S)-2-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID	2285943
Molecular Formula	C25H18ClN3O6S2
Molecular Weight	556.02 g/mol
Exact Mass	555.03
IUPAC Name	ethyl (2E,5S)-2-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILES	CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc(Cl)c([N+](=O)[O-])c4)o3)c(=O)n2[C@@H]1c1cccs1
InChI	InChI=1S/C25H18ClN3O6S2/c1-3-34-24(31)21-13(2)27-25-28(22(21)19-5-4-10-36-19)23(30)20(37-25)12-15-7-9-18(35-15)14-6-8-16(26)17(11-14)29(32)33/h4-12,22H,3H2,1-2H3/b20-12+/t22-/m1/s1
InChIKey	BOKNXPUGJJKRQB-FNUHDPNESA-N
XLogP	4.68
TPSA	116.94 Å²
H-Bond Donors
H-Bond Acceptors	10
Rotatable Bonds	6
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.02
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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 (2E,5S)-2-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2E,5S)-2-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 2285943) is ethyl (2E,5S)-2-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2E,5S)-2-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2E,5S)-2-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc(Cl)c([N+](=O)[O-])c4)o3)c(=O)n2[C@@H]1c1cccs1.

What is the InChIKey of ethyl (2E,5S)-2-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is BOKNXPUGJJKRQB-FNUHDPNESA-N. The full InChI is InChI=1S/C25H18ClN3O6S2/c1-3-34-24(31)21-13(2)27-25-28(22(21)19-5-4-10-36-19)23(30)20(37-25)12-15-7-9-18(35-15)14-6-8-16(26)17(11-14)29(32)33/h4-12,22H,3H2,1-2H3/b20-12+/t22-/m1/s1.

What are the key properties of ethyl (2E,5S)-2-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2E,5S)-2-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 556.02 g/mol, XLogP of 4.68, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5S)-2-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 2285943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).