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

C26H21N3O7S2 — CID 2286015

IUPACethyl (2E,5S)-2-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc([N+](=O)[O-])cc4OC)o3)c(=O)n2[C@@H]1c1cccs1
InChIInChI=1S/C26H21N3O7S2/c1-4-35-25(31)22-14(2)27-26-28(23(22)20-6-5-11-37-20)24(30)21(38-26)13-16-8-10-18(36-16)17-9-7-15(29(32)33)12-19(17)34-3/h5-13,23H,4H2,1-3H3/b21-13+/t23-/m1/s1
InChIKeyVEHMLFDQXYKMDO-FJWZAKCXSA-N
MW551.60 g/mol
LogP4.04
Rot. Bonds7

About ethyl (2E,5S)-2-[[5-(2-methoxy-4-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-(2-methoxy-4-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 2286015) has the molecular formula C26H21N3O7S2 and a molecular weight of 551.60 g/mol. Its IUPAC name is ethyl (2E,5S)-2-[[5-(2-methoxy-4-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 Nameethyl (2E,5S)-2-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID2286015
Molecular FormulaC26H21N3O7S2
Molecular Weight551.60 g/mol
Exact Mass551.08
IUPAC Nameethyl (2E,5S)-2-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc([N+](=O)[O-])cc4OC)o3)c(=O)n2[C@@H]1c1cccs1
InChIInChI=1S/C26H21N3O7S2/c1-4-35-25(31)22-14(2)27-26-28(23(22)20-6-5-11-37-20)24(30)21(38-26)13-16-8-10-18(36-16)17-9-7-15(29(32)33)12-19(17)34-3/h5-13,23H,4H2,1-3H3/b21-13+/t23-/m1/s1
InChIKeyVEHMLFDQXYKMDO-FJWZAKCXSA-N
XLogP4.04
TPSA126.17 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.60
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (2E)-2-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5291195
ethyl (2E,5R)-2-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2285881
ethyl (2E)-2-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5337106
ethyl (2Z,5R)-5-(2-bromo-4,5-dimethoxyphenyl)-2-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124586262
ethyl (2Z)-5-(2,4-dimethoxyphenyl)-2-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21229072
ethyl (2E,5R)-7-methyl-2-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2132222
ethyl (2Z)-2-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-3-oxo-7-propyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21208091
ethyl (2E,5R)-5-(2-methoxyphenyl)-7-methyl-2-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2285882
ethyl 7-methyl-2-[(5-nitrofuran-2-yl)methylidene]-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3123605
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
ethyl (2E,5R)-5-(3-methoxy-4-methylphenyl)-7-methyl-2-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126158331
ethyl (2Z)-2-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-5-(2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21208205

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,5S)-2-[[5-(2-methoxy-4-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-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 2286015) is ethyl (2E,5S)-2-[[5-(2-methoxy-4-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-(2-methoxy-4-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-(2-methoxy-4-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([N+](=O)[O-])cc4OC)o3)c(=O)n2[C@@H]1c1cccs1.
What is the InChIKey of ethyl (2E,5S)-2-[[5-(2-methoxy-4-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 VEHMLFDQXYKMDO-FJWZAKCXSA-N. The full InChI is InChI=1S/C26H21N3O7S2/c1-4-35-25(31)22-14(2)27-26-28(23(22)20-6-5-11-37-20)24(30)21(38-26)13-16-8-10-18(36-16)17-9-7-15(29(32)33)12-19(17)34-3/h5-13,23H,4H2,1-3H3/b21-13+/t23-/m1/s1.
What are the key properties of ethyl (2E,5S)-2-[[5-(2-methoxy-4-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-(2-methoxy-4-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 551.60 g/mol, XLogP of 4.04, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,5S)-2-[[5-(2-methoxy-4-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 2286015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).