2-methoxyethyl 7-methyl-2-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C31H29N3O7S — CID 3981880

IUPAC2-methoxyethyl 7-methyl-2-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCOCCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(-c4ccccc4[N+](=O)[O-])o3)c(=O)n2C1c1ccc(C(C)C)cc1
InChIInChI=1S/C31H29N3O7S/c1-18(2)20-9-11-21(12-10-20)28-27(30(36)40-16-15-39-4)19(3)32-31-33(28)29(35)26(42-31)17-22-13-14-25(41-22)23-7-5-6-8-24(23)34(37)38/h5-14,17-18,28H,15-16H2,1-4H3
InChIKeyBHADOBKMFQDQEE-UHFFFAOYSA-N
MW587.65 g/mol
LogP4.72
Rot. Bonds9

About 2-methoxyethyl 7-methyl-2-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

2-methoxyethyl 7-methyl-2-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 3981880) has the molecular formula C31H29N3O7S and a molecular weight of 587.65 g/mol. Its IUPAC name is 2-methoxyethyl 7-methyl-2-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 7-methyl-2-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID3981880
Molecular FormulaC31H29N3O7S
Molecular Weight587.65 g/mol
Exact Mass587.17
IUPAC Name2-methoxyethyl 7-methyl-2-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCOCCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(-c4ccccc4[N+](=O)[O-])o3)c(=O)n2C1c1ccc(C(C)C)cc1
InChIInChI=1S/C31H29N3O7S/c1-18(2)20-9-11-21(12-10-20)28-27(30(36)40-16-15-39-4)19(3)32-31-33(28)29(35)26(42-31)17-22-13-14-25(41-22)23-7-5-6-8-24(23)34(37)38/h5-14,17-18,28H,15-16H2,1-4H3
InChIKeyBHADOBKMFQDQEE-UHFFFAOYSA-N
XLogP4.72
TPSA126.17 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.65
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-methoxyethyl 7-methyl-2-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate with MolForge

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Related Compounds

propan-2-yl 7-methyl-2-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3481718
prop-2-enyl 7-methyl-5-(4-methylsulfanylphenyl)-2-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5119491
ethyl 5-(3,4-dimethoxyphenyl)-7-methyl-2-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2860943
propan-2-yl 7-methyl-5-(4-methylsulfanylphenyl)-2-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5119492
(2Z,5S)-2-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-N-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 124586864
2-methoxyethyl 5-(4-chlorophenyl)-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 3342571
ethyl (2Z,5R)-2-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124539478
ethyl 2-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2871111
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-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21207413
ethyl (2Z,5S)-5-(2-bromo-4,5-dimethoxyphenyl)-7-methyl-2-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124586239
2-methoxyethyl 2-[(2-chlorophenyl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 4645451

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 7-methyl-2-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of 2-methoxyethyl 7-methyl-2-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 3981880) is 2-methoxyethyl 7-methyl-2-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for 2-methoxyethyl 7-methyl-2-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for 2-methoxyethyl 7-methyl-2-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COCCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(-c4ccccc4[N+](=O)[O-])o3)c(=O)n2C1c1ccc(C(C)C)cc1.
What is the InChIKey of 2-methoxyethyl 7-methyl-2-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is BHADOBKMFQDQEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N3O7S/c1-18(2)20-9-11-21(12-10-20)28-27(30(36)40-16-15-39-4)19(3)32-31-33(28)29(35)26(42-31)17-22-13-14-25(41-22)23-7-5-6-8-24(23)34(37)38/h5-14,17-18,28H,15-16H2,1-4H3.
What are the key properties of 2-methoxyethyl 7-methyl-2-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
2-methoxyethyl 7-methyl-2-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 587.65 g/mol, XLogP of 4.72, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 7-methyl-2-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 3981880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).