ethyl (2Z,5R)-7-methyl-5-(4-methylsulfanylphenyl)-2-[[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C40H32N4O5S2 — CID 124599667

IUPACethyl (2Z,5R)-7-methyl-5-(4-methylsulfanylphenyl)-2-[[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(-c4ccccc4)n(-c4ccc([N+](=O)[O-])cc4)c3-c3ccccc3)c(=O)n2[C@@H]1c1ccc(SC)cc1
InChIInChI=1S/C40H32N4O5S2/c1-4-49-39(46)35-25(2)41-40-43(37(35)28-15-21-32(50-3)22-16-28)38(45)34(51-40)24-29-23-33(26-11-7-5-8-12-26)42(36(29)27-13-9-6-10-14-27)30-17-19-31(20-18-30)44(47)48/h5-24,37H,4H2,1-3H3/b34-24-/t37-/m1/s1
InChIKeyXIVWDPHSCFVUAU-SOOGQRQDSA-N
MW712.85 g/mol
LogP7.55
Rot. Bonds9

About ethyl (2Z,5R)-7-methyl-5-(4-methylsulfanylphenyl)-2-[[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5R)-7-methyl-5-(4-methylsulfanylphenyl)-2-[[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124599667) has the molecular formula C40H32N4O5S2 and a molecular weight of 712.85 g/mol. Its IUPAC name is ethyl (2Z,5R)-7-methyl-5-(4-methylsulfanylphenyl)-2-[[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (2Z,5R)-7-methyl-5-(4-methylsulfanylphenyl)-2-[[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID124599667
Molecular FormulaC40H32N4O5S2
Molecular Weight712.85 g/mol
Exact Mass712.18
IUPAC Nameethyl (2Z,5R)-7-methyl-5-(4-methylsulfanylphenyl)-2-[[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(-c4ccccc4)n(-c4ccc([N+](=O)[O-])cc4)c3-c3ccccc3)c(=O)n2[C@@H]1c1ccc(SC)cc1
InChIInChI=1S/C40H32N4O5S2/c1-4-49-39(46)35-25(2)41-40-43(37(35)28-15-21-32(50-3)22-16-28)38(45)34(51-40)24-29-23-33(26-11-7-5-8-12-26)42(36(29)27-13-9-6-10-14-27)30-17-19-31(20-18-30)44(47)48/h5-24,37H,4H2,1-3H3/b34-24-/t37-/m1/s1
InChIKeyXIVWDPHSCFVUAU-SOOGQRQDSA-N
XLogP7.55
TPSA108.73 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.85
LogP ≤ 57.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze ethyl (2Z,5R)-7-methyl-5-(4-methylsulfanylphenyl)-2-[[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate with MolForge

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Related Compounds

ethyl (2Z,5R)-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-2-[(1,2,5-triphenylpyrrol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124600013
ethyl (2Z,5R)-2-[(2-hydroxy-3,5-dinitrophenyl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124543525
2-[(E)-[(5S)-6-ethoxycarbonyl-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-4-nitrophenolate
CID 2140281
ethyl (5R)-7-methyl-2-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129444028
ethyl (2E,5S)-2-[[1-(4-ethoxycarbonylphenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126045166
ethyl (2Z,5S)-5-(2,5-dimethoxyphenyl)-2-[[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124600823
ethyl (2Z,5S)-2-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 92905029
ethyl (2E,5R)-5-(5-chloro-2-methoxyphenyl)-2-[[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126042079
ethyl (2Z,5S)-2-[[3,5-dibromo-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126006272
methyl 7-methyl-5-(4-methylsulfanylphenyl)-2-[(2-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3395322
ethyl (2Z,5R)-2-[[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126004159
ethyl 2-[[2,5-dimethyl-1-[4-(4-nitrophenyl)phenyl]pyrrol-3-yl]methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3453313

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5R)-7-methyl-5-(4-methylsulfanylphenyl)-2-[[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (2Z,5R)-7-methyl-5-(4-methylsulfanylphenyl)-2-[[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124599667) is ethyl (2Z,5R)-7-methyl-5-(4-methylsulfanylphenyl)-2-[[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (2Z,5R)-7-methyl-5-(4-methylsulfanylphenyl)-2-[[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (2Z,5R)-7-methyl-5-(4-methylsulfanylphenyl)-2-[[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(-c4ccccc4)n(-c4ccc([N+](=O)[O-])cc4)c3-c3ccccc3)c(=O)n2[C@@H]1c1ccc(SC)cc1.
What is the InChIKey of ethyl (2Z,5R)-7-methyl-5-(4-methylsulfanylphenyl)-2-[[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is XIVWDPHSCFVUAU-SOOGQRQDSA-N. The full InChI is InChI=1S/C40H32N4O5S2/c1-4-49-39(46)35-25(2)41-40-43(37(35)28-15-21-32(50-3)22-16-28)38(45)34(51-40)24-29-23-33(26-11-7-5-8-12-26)42(36(29)27-13-9-6-10-14-27)30-17-19-31(20-18-30)44(47)48/h5-24,37H,4H2,1-3H3/b34-24-/t37-/m1/s1.
What are the key properties of ethyl (2Z,5R)-7-methyl-5-(4-methylsulfanylphenyl)-2-[[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl (2Z,5R)-7-methyl-5-(4-methylsulfanylphenyl)-2-[[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 712.85 g/mol, XLogP of 7.55, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z,5R)-7-methyl-5-(4-methylsulfanylphenyl)-2-[[1-(4-nitrophenyl)-2,5-diphenylpyrrol-3-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124599667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).