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

C31H27N3O10S2 — CID 92907638

IUPACethyl (2E,5S)-2-[[3-methoxy-4-(2-nitrophenyl)sulfonyloxyphenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OS(=O)(=O)c4ccccc4[N+](=O)[O-])c(OC)c3)c(=O)n2[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C31H27N3O10S2/c1-5-43-30(36)27-18(2)32-31-33(28(27)20-11-13-21(41-3)14-12-20)29(35)25(45-31)17-19-10-15-23(24(16-19)42-4)44-46(39,40)26-9-7-6-8-22(26)34(37)38/h6-17,28H,5H2,1-4H3/b25-17+/t28-/m0/s1
InChIKeyWAQLCJPTLWVHKQ-DBLMTGOPSA-N
MW665.70 g/mol
LogP3.49
Rot. Bonds10

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

ethyl (2E,5S)-2-[[3-methoxy-4-(2-nitrophenyl)sulfonyloxyphenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 92907638) has the molecular formula C31H27N3O10S2 and a molecular weight of 665.70 g/mol. Its IUPAC name is ethyl (2E,5S)-2-[[3-methoxy-4-(2-nitrophenyl)sulfonyloxyphenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (2E,5S)-2-[[3-methoxy-4-(2-nitrophenyl)sulfonyloxyphenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID92907638
Molecular FormulaC31H27N3O10S2
Molecular Weight665.70 g/mol
Exact Mass665.11
IUPAC Nameethyl (2E,5S)-2-[[3-methoxy-4-(2-nitrophenyl)sulfonyloxyphenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OS(=O)(=O)c4ccccc4[N+](=O)[O-])c(OC)c3)c(=O)n2[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C31H27N3O10S2/c1-5-43-30(36)27-18(2)32-31-33(28(27)20-11-13-21(41-3)14-12-20)29(35)25(45-31)17-19-10-15-23(24(16-19)42-4)44-46(39,40)26-9-7-6-8-22(26)34(37)38/h6-17,28H,5H2,1-4H3/b25-17+/t28-/m0/s1
InChIKeyWAQLCJPTLWVHKQ-DBLMTGOPSA-N
XLogP3.49
TPSA165.63 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.70
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (2Z,5S)-2-[[5-chloro-2-(2-nitrophenyl)sulfonyloxyphenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 99669340
ethyl (2Z)-2-[[5-chloro-2-(2-nitrophenyl)sulfonyloxyphenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 6310889
ethyl 2-[(3,4-dimethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2858326
ethyl (2E,5S)-2-[[3-ethoxy-4-[(2-nitrophenyl)methoxy]phenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98094187
ethyl (2E,5S)-2-[(3,4-dimethoxyphenyl)methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126189033
ethyl (2E,5R)-2-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98050369
ethyl (2E)-2-[[4-(2,4-dinitrophenoxy)phenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5286986
ethyl (2Z,5S)-2-[(3,4-dimethoxyphenyl)methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 26368099
ethyl 2-[(3,4-dimethoxyphenyl)methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 4627600
ethyl 5-(3,4-dimethoxyphenyl)-2-[(4-hydroxy-3-nitrophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3456141
ethyl (2E)-5-(4-methoxyphenyl)-2-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 117069214
ethyl 2-[(3-methoxy-4-pentoxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5049169

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,5S)-2-[[3-methoxy-4-(2-nitrophenyl)sulfonyloxyphenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (2E,5S)-2-[[3-methoxy-4-(2-nitrophenyl)sulfonyloxyphenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 92907638) is ethyl (2E,5S)-2-[[3-methoxy-4-(2-nitrophenyl)sulfonyloxyphenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (2E,5S)-2-[[3-methoxy-4-(2-nitrophenyl)sulfonyloxyphenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (2E,5S)-2-[[3-methoxy-4-(2-nitrophenyl)sulfonyloxyphenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OS(=O)(=O)c4ccccc4[N+](=O)[O-])c(OC)c3)c(=O)n2[C@H]1c1ccc(OC)cc1.
What is the InChIKey of ethyl (2E,5S)-2-[[3-methoxy-4-(2-nitrophenyl)sulfonyloxyphenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is WAQLCJPTLWVHKQ-DBLMTGOPSA-N. The full InChI is InChI=1S/C31H27N3O10S2/c1-5-43-30(36)27-18(2)32-31-33(28(27)20-11-13-21(41-3)14-12-20)29(35)25(45-31)17-19-10-15-23(24(16-19)42-4)44-46(39,40)26-9-7-6-8-22(26)34(37)38/h6-17,28H,5H2,1-4H3/b25-17+/t28-/m0/s1.
What are the key properties of ethyl (2E,5S)-2-[[3-methoxy-4-(2-nitrophenyl)sulfonyloxyphenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl (2E,5S)-2-[[3-methoxy-4-(2-nitrophenyl)sulfonyloxyphenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 665.70 g/mol, XLogP of 3.49, 10 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,5S)-2-[[3-methoxy-4-(2-nitrophenyl)sulfonyloxyphenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 92907638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).