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

C34H33N3O10S2 — CID 124600882

IUPACethyl (2Z,5S)-5-(2,5-dimethoxyphenyl)-2-[[4-(4-methyl-3-nitrophenyl)sulfonyloxyphenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCCC1=C(C(=O)OCC)[C@H](c2cc(OC)ccc2OC)n2c(s/c(=C\c3ccc(OS(=O)(=O)c4ccc(C)c([N+](=O)[O-])c4)cc3)c2=O)=N1
InChIInChI=1S/C34H33N3O10S2/c1-6-8-26-30(33(39)46-7-2)31(25-18-23(44-4)14-16-28(25)45-5)36-32(38)29(48-34(36)35-26)17-21-10-12-22(13-11-21)47-49(42,43)24-15-9-20(3)27(19-24)37(40)41/h9-19,31H,6-8H2,1-5H3/b29-17-/t31-/m0/s1
InChIKeyAGGJIVWHVCIAIQ-OIUASMPBSA-N
MW707.78 g/mol
LogP4.58
Rot. Bonds12

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

ethyl (2Z,5S)-5-(2,5-dimethoxyphenyl)-2-[[4-(4-methyl-3-nitrophenyl)sulfonyloxyphenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124600882) has the molecular formula C34H33N3O10S2 and a molecular weight of 707.78 g/mol. Its IUPAC name is ethyl (2Z,5S)-5-(2,5-dimethoxyphenyl)-2-[[4-(4-methyl-3-nitrophenyl)sulfonyloxyphenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (2Z,5S)-5-(2,5-dimethoxyphenyl)-2-[[4-(4-methyl-3-nitrophenyl)sulfonyloxyphenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID124600882
Molecular FormulaC34H33N3O10S2
Molecular Weight707.78 g/mol
Exact Mass707.16
IUPAC Nameethyl (2Z,5S)-5-(2,5-dimethoxyphenyl)-2-[[4-(4-methyl-3-nitrophenyl)sulfonyloxyphenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCCC1=C(C(=O)OCC)[C@H](c2cc(OC)ccc2OC)n2c(s/c(=C\c3ccc(OS(=O)(=O)c4ccc(C)c([N+](=O)[O-])c4)cc3)c2=O)=N1
InChIInChI=1S/C34H33N3O10S2/c1-6-8-26-30(33(39)46-7-2)31(25-18-23(44-4)14-16-28(25)45-5)36-32(38)29(48-34(36)35-26)17-21-10-12-22(13-11-21)47-49(42,43)24-15-9-20(3)27(19-24)37(40)41/h9-19,31H,6-8H2,1-5H3/b29-17-/t31-/m0/s1
InChIKeyAGGJIVWHVCIAIQ-OIUASMPBSA-N
XLogP4.58
TPSA165.63 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.78
LogP ≤ 54.58
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'}

Analyze ethyl (2Z,5S)-5-(2,5-dimethoxyphenyl)-2-[[4-(4-methyl-3-nitrophenyl)sulfonyloxyphenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate with MolForge

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Related Compounds

ethyl (2Z,5S)-2-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-5-(2,5-dimethoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124531517
ethyl (2Z,5R)-2-[(4-tert-butylphenyl)methylidene]-5-(2,5-dimethoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124531482
ethyl (2Z,5R)-2-[(4-acetyloxyphenyl)methylidene]-5-(2,5-dimethoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124531544
ethyl (2Z,5S)-5-(2,5-dimethoxyphenyl)-2-[(4-methylsulfanylphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124531457
ethyl (2Z,5R)-5-(2,5-dimethoxyphenyl)-2-[[4-(4-methoxybenzoyl)oxyphenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124600826
ethyl (2Z,5S)-5-(2,5-dimethoxyphenyl)-3-oxo-7-propyl-2-[(4-pyrrolidin-1-ylphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126060884
ethyl (2Z,5R)-5-(2,5-dimethoxyphenyl)-2-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124600802
ethyl (2E,5S)-5-(5-bromo-2-methoxyphenyl)-2-[(4-methoxyphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126042265
ethyl (2Z,5S)-2-[[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-5-(2,5-dimethoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124600860
ethyl (2Z,5R)-5-(2,5-dimethoxyphenyl)-2-[(3-hydroxyphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 27255028
ethyl (2Z,5S)-5-(2,5-dimethoxyphenyl)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124531521
ethyl (2Z,5R)-2-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]-5-(2,5-dimethoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124600702

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5S)-5-(2,5-dimethoxyphenyl)-2-[[4-(4-methyl-3-nitrophenyl)sulfonyloxyphenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (2Z,5S)-5-(2,5-dimethoxyphenyl)-2-[[4-(4-methyl-3-nitrophenyl)sulfonyloxyphenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124600882) is ethyl (2Z,5S)-5-(2,5-dimethoxyphenyl)-2-[[4-(4-methyl-3-nitrophenyl)sulfonyloxyphenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (2Z,5S)-5-(2,5-dimethoxyphenyl)-2-[[4-(4-methyl-3-nitrophenyl)sulfonyloxyphenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (2Z,5S)-5-(2,5-dimethoxyphenyl)-2-[[4-(4-methyl-3-nitrophenyl)sulfonyloxyphenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCCC1=C(C(=O)OCC)[C@H](c2cc(OC)ccc2OC)n2c(s/c(=C\c3ccc(OS(=O)(=O)c4ccc(C)c([N+](=O)[O-])c4)cc3)c2=O)=N1.
What is the InChIKey of ethyl (2Z,5S)-5-(2,5-dimethoxyphenyl)-2-[[4-(4-methyl-3-nitrophenyl)sulfonyloxyphenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is AGGJIVWHVCIAIQ-OIUASMPBSA-N. The full InChI is InChI=1S/C34H33N3O10S2/c1-6-8-26-30(33(39)46-7-2)31(25-18-23(44-4)14-16-28(25)45-5)36-32(38)29(48-34(36)35-26)17-21-10-12-22(13-11-21)47-49(42,43)24-15-9-20(3)27(19-24)37(40)41/h9-19,31H,6-8H2,1-5H3/b29-17-/t31-/m0/s1.
What are the key properties of ethyl (2Z,5S)-5-(2,5-dimethoxyphenyl)-2-[[4-(4-methyl-3-nitrophenyl)sulfonyloxyphenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl (2Z,5S)-5-(2,5-dimethoxyphenyl)-2-[[4-(4-methyl-3-nitrophenyl)sulfonyloxyphenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 707.78 g/mol, XLogP of 4.58, 12 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z,5S)-5-(2,5-dimethoxyphenyl)-2-[[4-(4-methyl-3-nitrophenyl)sulfonyloxyphenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124600882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).