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

C28H22ClN3O7S — CID 98143750

IUPAC2-methoxyethyl (2E,5S)-5-(2-chlorophenyl)-7-methyl-2-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCOCCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)c(=O)n2[C@@H]1c1ccccc1Cl
InChIInChI=1S/C28H22ClN3O7S/c1-16-24(27(34)38-14-13-37-2)25(20-5-3-4-6-21(20)29)31-26(33)23(40-28(31)30-16)15-19-11-12-22(39-19)17-7-9-18(10-8-17)32(35)36/h3-12,15,25H,13-14H2,1-2H3/b23-15+/t25-/m1/s1
InChIKeyDZUSYHKUVKCYCN-XSZPGNIMSA-N
MW580.02 g/mol
LogP4.25
Rot. Bonds8

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

2-methoxyethyl (2E,5S)-5-(2-chlorophenyl)-7-methyl-2-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98143750) has the molecular formula C28H22ClN3O7S and a molecular weight of 580.02 g/mol. Its IUPAC name is 2-methoxyethyl (2E,5S)-5-(2-chlorophenyl)-7-methyl-2-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl (2E,5S)-5-(2-chlorophenyl)-7-methyl-2-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID98143750
Molecular FormulaC28H22ClN3O7S
Molecular Weight580.02 g/mol
Exact Mass579.09
IUPAC Name2-methoxyethyl (2E,5S)-5-(2-chlorophenyl)-7-methyl-2-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCOCCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)c(=O)n2[C@@H]1c1ccccc1Cl
InChIInChI=1S/C28H22ClN3O7S/c1-16-24(27(34)38-14-13-37-2)25(20-5-3-4-6-21(20)29)31-26(33)23(40-28(31)30-16)15-19-11-12-22(39-19)17-7-9-18(10-8-17)32(35)36/h3-12,15,25H,13-14H2,1-2H3/b23-15+/t25-/m1/s1
InChIKeyDZUSYHKUVKCYCN-XSZPGNIMSA-N
XLogP4.25
TPSA126.17 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.02
LogP ≤ 54.25
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'}

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Related Compounds

2-methoxyethyl (2Z,5R)-5-(2-chlorophenyl)-7-methyl-2-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 51381632
2-methoxyethyl (2E,5R)-5-(2-chlorophenyl)-7-methyl-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98143747
ethyl (2E,5S)-5-(2-chlorophenyl)-7-methyl-2-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98125136
2-methoxyethyl (2E,5S)-5-(2-ethoxy-3-methoxyphenyl)-7-methyl-2-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126025677
ethyl (5R)-5-(2-chlorophenyl)-2-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129442262
ethyl (2Z,5S)-5-(2-chlorophenyl)-2-[[5-(4-iodophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124600335
2-methoxyethyl (2E,5R)-2-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5-(2-propoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126021820
2-methoxyethyl (2E,5S)-2-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5-(2-propoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126021817
ethyl (2Z,5R)-2-[[5-(3-chloro-4-methoxycarbonylphenyl)furan-2-yl]methylidene]-5-(2-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126006094
2-methoxyethyl (2E,5R)-7-methyl-2-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126024190
2-chloro-4-[5-[(Z)-[(5S)-5-(2-chlorophenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid
CID 126002518
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

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl (2E,5S)-5-(2-chlorophenyl)-7-methyl-2-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of 2-methoxyethyl (2E,5S)-5-(2-chlorophenyl)-7-methyl-2-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98143750) is 2-methoxyethyl (2E,5S)-5-(2-chlorophenyl)-7-methyl-2-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for 2-methoxyethyl (2E,5S)-5-(2-chlorophenyl)-7-methyl-2-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for 2-methoxyethyl (2E,5S)-5-(2-chlorophenyl)-7-methyl-2-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COCCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)c(=O)n2[C@@H]1c1ccccc1Cl.
What is the InChIKey of 2-methoxyethyl (2E,5S)-5-(2-chlorophenyl)-7-methyl-2-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is DZUSYHKUVKCYCN-XSZPGNIMSA-N. The full InChI is InChI=1S/C28H22ClN3O7S/c1-16-24(27(34)38-14-13-37-2)25(20-5-3-4-6-21(20)29)31-26(33)23(40-28(31)30-16)15-19-11-12-22(39-19)17-7-9-18(10-8-17)32(35)36/h3-12,15,25H,13-14H2,1-2H3/b23-15+/t25-/m1/s1.
What are the key properties of 2-methoxyethyl (2E,5S)-5-(2-chlorophenyl)-7-methyl-2-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
2-methoxyethyl (2E,5S)-5-(2-chlorophenyl)-7-methyl-2-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 580.02 g/mol, XLogP of 4.25, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl (2E,5S)-5-(2-chlorophenyl)-7-methyl-2-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98143750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).