methyl (2Z,5S)-2-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C35H33N3O7S — CID 126053327

IUPACmethyl (2Z,5S)-2-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESC=CCc1cc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc(OCC)c1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C35H33N3O7S/c1-5-11-25-18-23(19-28(44-7-3)32(25)45-21-22-14-16-26(17-15-22)38(41)42)20-29-33(39)37-31(24-12-9-8-10-13-24)30(34(40)43-4)27(6-2)36-35(37)46-29/h5,8-10,12-20,31H,1,6-7,11,21H2,2-4H3/b29-20-/t31-/m0/s1
InChIKeyLJLUVLOOEIZALI-DEDRDRDXSA-N
MW639.73 g/mol
LogP5.41
Rot. Bonds12

About methyl (2Z,5S)-2-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

methyl (2Z,5S)-2-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126053327) has the molecular formula C35H33N3O7S and a molecular weight of 639.73 g/mol. Its IUPAC name is methyl (2Z,5S)-2-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl (2Z,5S)-2-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID126053327
Molecular FormulaC35H33N3O7S
Molecular Weight639.73 g/mol
Exact Mass639.20
IUPAC Namemethyl (2Z,5S)-2-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESC=CCc1cc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc(OCC)c1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C35H33N3O7S/c1-5-11-25-18-23(19-28(44-7-3)32(25)45-21-22-14-16-26(17-15-22)38(41)42)20-29-33(39)37-31(24-12-9-8-10-13-24)30(34(40)43-4)27(6-2)36-35(37)46-29/h5,8-10,12-20,31H,1,6-7,11,21H2,2-4H3/b29-20-/t31-/m0/s1
InChIKeyLJLUVLOOEIZALI-DEDRDRDXSA-N
XLogP5.41
TPSA122.26 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.73
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

methyl (2Z,5S)-2-[(3-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126046510
methyl (2Z,5S)-2-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126048169
methyl (2Z,5S)-2-[[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126043658
methyl (2Z,5S)-2-[[3-chloro-5-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126037558
methyl (2E,5S)-7-ethyl-2-[[3-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126042686
methyl (2Z,5S)-2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126047751
methyl (2Z,5S)-2-[[4-[(2-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126055741
methyl (2Z,5R)-2-[[3-ethoxy-5-iodo-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126051881
methyl (2Z,5R)-2-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126053806
methyl (2Z,5S)-2-[[3,5-dichloro-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126045406
methyl (2E,5R)-7-ethyl-2-[[3-methoxy-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126037438
methyl (2Z,5S)-2-[[3-bromo-5-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126043234

Frequently Asked Questions

What is the IUPAC name of methyl (2Z,5S)-2-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of methyl (2Z,5S)-2-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126053327) is methyl (2Z,5S)-2-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl (2Z,5S)-2-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for methyl (2Z,5S)-2-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is C=CCc1cc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc(OCC)c1OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl (2Z,5S)-2-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is LJLUVLOOEIZALI-DEDRDRDXSA-N. The full InChI is InChI=1S/C35H33N3O7S/c1-5-11-25-18-23(19-28(44-7-3)32(25)45-21-22-14-16-26(17-15-22)38(41)42)20-29-33(39)37-31(24-12-9-8-10-13-24)30(34(40)43-4)27(6-2)36-35(37)46-29/h5,8-10,12-20,31H,1,6-7,11,21H2,2-4H3/b29-20-/t31-/m0/s1.
What are the key properties of methyl (2Z,5S)-2-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
methyl (2Z,5S)-2-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 639.73 g/mol, XLogP of 5.41, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z,5S)-2-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126053327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).