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

C28H22N4O8S — CID 126188878

IUPACethyl (2E,5S)-7-methyl-5-(4-methyl-3-nitrophenyl)-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4cccc([N+](=O)[O-])c4)o3)c(=O)n2[C@H]1c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C28H22N4O8S/c1-4-39-27(34)24-16(3)29-28-30(25(24)18-9-8-15(2)21(13-18)32(37)38)26(33)23(41-28)14-20-10-11-22(40-20)17-6-5-7-19(12-17)31(35)36/h5-14,25H,4H2,1-3H3/b23-14+/t25-/m0/s1
InChIKeyNDVOIJKNLBNELX-ZDGAQAAHSA-N
MW574.57 g/mol
LogP4.18
Rot. Bonds7

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

ethyl (2E,5S)-7-methyl-5-(4-methyl-3-nitrophenyl)-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126188878) has the molecular formula C28H22N4O8S and a molecular weight of 574.57 g/mol. Its IUPAC name is ethyl (2E,5S)-7-methyl-5-(4-methyl-3-nitrophenyl)-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (2E,5S)-7-methyl-5-(4-methyl-3-nitrophenyl)-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID126188878
Molecular FormulaC28H22N4O8S
Molecular Weight574.57 g/mol
Exact Mass574.12
IUPAC Nameethyl (2E,5S)-7-methyl-5-(4-methyl-3-nitrophenyl)-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4cccc([N+](=O)[O-])c4)o3)c(=O)n2[C@H]1c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C28H22N4O8S/c1-4-39-27(34)24-16(3)29-28-30(25(24)18-9-8-15(2)21(13-18)32(37)38)26(33)23(41-28)14-20-10-11-22(40-20)17-6-5-7-19(12-17)31(35)36/h5-14,25H,4H2,1-3H3/b23-14+/t25-/m0/s1
InChIKeyNDVOIJKNLBNELX-ZDGAQAAHSA-N
XLogP4.18
TPSA160.08 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.57
LogP ≤ 54.18
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'}

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Related Compounds

ethyl (2Z,5S)-5-(4-chlorophenyl)-7-methyl-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2258414
ethyl (2Z)-5-(1,3-benzodioxol-5-yl)-7-methyl-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5335998
ethyl (2E,5R)-5-(4-fluorophenyl)-7-methyl-2-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98141680
ethyl (2Z,5R)-5-(3,4-dimethoxyphenyl)-7-methyl-2-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2298019
ethyl (2Z)-5-(3,4-dimethoxyphenyl)-7-methyl-2-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5343864
2-chloro-4-[5-[(E)-[(5S)-6-ethoxycarbonyl-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid
CID 126153637
ethyl 5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3665277
ethyl (2Z)-5-(1,3-benzodioxol-5-yl)-7-methyl-2-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5343834
ethyl (2Z,5S)-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124557084
ethyl (2E,5R)-2-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124549259
ethyl (2E)-5-(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 17389059
ethyl (2Z,5S)-5-(3,4-dimethoxyphenyl)-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124586689

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,5S)-7-methyl-5-(4-methyl-3-nitrophenyl)-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (2E,5S)-7-methyl-5-(4-methyl-3-nitrophenyl)-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126188878) is ethyl (2E,5S)-7-methyl-5-(4-methyl-3-nitrophenyl)-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (2E,5S)-7-methyl-5-(4-methyl-3-nitrophenyl)-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (2E,5S)-7-methyl-5-(4-methyl-3-nitrophenyl)-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4cccc([N+](=O)[O-])c4)o3)c(=O)n2[C@H]1c1ccc(C)c([N+](=O)[O-])c1.
What is the InChIKey of ethyl (2E,5S)-7-methyl-5-(4-methyl-3-nitrophenyl)-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is NDVOIJKNLBNELX-ZDGAQAAHSA-N. The full InChI is InChI=1S/C28H22N4O8S/c1-4-39-27(34)24-16(3)29-28-30(25(24)18-9-8-15(2)21(13-18)32(37)38)26(33)23(41-28)14-20-10-11-22(40-20)17-6-5-7-19(12-17)31(35)36/h5-14,25H,4H2,1-3H3/b23-14+/t25-/m0/s1.
What are the key properties of ethyl (2E,5S)-7-methyl-5-(4-methyl-3-nitrophenyl)-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl (2E,5S)-7-methyl-5-(4-methyl-3-nitrophenyl)-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 574.57 g/mol, XLogP of 4.18, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,5S)-7-methyl-5-(4-methyl-3-nitrophenyl)-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126188878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).