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

C19H15N3O6S2 — CID 3123605

IUPACethyl 7-methyl-2-[(5-nitrofuran-2-yl)methylidene]-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2sc(=Cc3ccc([N+](=O)[O-])o3)c(=O)n2C1c1cccs1
InChIInChI=1S/C19H15N3O6S2/c1-3-27-18(24)15-10(2)20-19-21(16(15)12-5-4-8-29-12)17(23)13(30-19)9-11-6-7-14(28-11)22(25)26/h4-9,16H,3H2,1-2H3
InChIKeyPYFJSYVZEOICOH-UHFFFAOYSA-N
MW445.48 g/mol
LogP2.36
Rot. Bonds5

About 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

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 (PubChem CID 3123605) has the molecular formula C19H15N3O6S2 and a molecular weight of 445.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 7-methyl-2-[(5-nitrofuran-2-yl)methylidene]-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID3123605
Molecular FormulaC19H15N3O6S2
Molecular Weight445.48 g/mol
Exact Mass445.04
IUPAC Nameethyl 7-methyl-2-[(5-nitrofuran-2-yl)methylidene]-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2sc(=Cc3ccc([N+](=O)[O-])o3)c(=O)n2C1c1cccs1
InChIInChI=1S/C19H15N3O6S2/c1-3-27-18(24)15-10(2)20-19-21(16(15)12-5-4-8-29-12)17(23)13(30-19)9-11-6-7-14(28-11)22(25)26/h4-9,16H,3H2,1-2H3
InChIKeyPYFJSYVZEOICOH-UHFFFAOYSA-N
XLogP2.36
TPSA116.94 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.48
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2E,5S)-7-methyl-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2059097
ethyl (2E,5R)-7-methyl-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2059095
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 (2E,5R)-2-[(5-iodofuran-2-yl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98122678
ethyl (5R)-2-[[5-(dimethylamino)furan-2-yl]methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 1022123
ethyl (2Z,5R)-2-[[5-(3,4-dimethyl-5-nitrophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124557002
ethyl (2Z,5R)-5-(4-ethoxyphenyl)-7-methyl-2-[(5-nitrofuran-2-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2254439
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,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,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
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-(3,4-dimethoxyphenyl)-7-methyl-2-[(5-nitrofuran-2-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 39388465

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc([N+](=O)[O-])o3)c(=O)n2C1c1cccs1.
What is the InChIKey of 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?
The InChIKey is PYFJSYVZEOICOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O6S2/c1-3-27-18(24)15-10(2)20-19-21(16(15)12-5-4-8-29-12)17(23)13(30-19)9-11-6-7-14(28-11)22(25)26/h4-9,16H,3H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 445.48 g/mol, XLogP of 2.36, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 3123605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).