ethyl (2E,5R)-2-[[4-[[5-(2,4-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-nitrophenyl]methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C36H32Cl2N6O5S2 — CID 126198614

IUPACethyl (2E,5R)-2-[[4-[[5-(2,4-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-nitrophenyl]methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCCC1=C(C(=O)OCC)[C@@H](c2ccc(C(C)C)cc2)n2c(s/c(=C/c3ccc(Sc4n[nH]c(-c5ccc(Cl)cc5Cl)n4)c([N+](=O)[O-])c3)c2=O)=N1
InChIInChI=1S/C36H32Cl2N6O5S2/c1-5-7-26-30(34(46)49-6-2)31(22-11-9-21(10-12-22)19(3)4)43-33(45)29(51-36(43)39-26)17-20-8-15-28(27(16-20)44(47)48)50-35-40-32(41-42-35)24-14-13-23(37)18-25(24)38/h8-19,31H,5-7H2,1-4H3,(H,40,41,42)/b29-17+/t31-/m1/s1
InChIKeyBYVPTUBSHCZGTE-SELCLYCASA-N
MW763.73 g/mol
LogP7.85
Rot. Bonds11

About ethyl (2E,5R)-2-[[4-[[5-(2,4-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-nitrophenyl]methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E,5R)-2-[[4-[[5-(2,4-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-nitrophenyl]methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126198614) has the molecular formula C36H32Cl2N6O5S2 and a molecular weight of 763.73 g/mol. Its IUPAC name is ethyl (2E,5R)-2-[[4-[[5-(2,4-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-nitrophenyl]methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (2E,5R)-2-[[4-[[5-(2,4-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-nitrophenyl]methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID126198614
Molecular FormulaC36H32Cl2N6O5S2
Molecular Weight763.73 g/mol
Exact Mass762.13
IUPAC Nameethyl (2E,5R)-2-[[4-[[5-(2,4-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-nitrophenyl]methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCCC1=C(C(=O)OCC)[C@@H](c2ccc(C(C)C)cc2)n2c(s/c(=C/c3ccc(Sc4n[nH]c(-c5ccc(Cl)cc5Cl)n4)c([N+](=O)[O-])c3)c2=O)=N1
InChIInChI=1S/C36H32Cl2N6O5S2/c1-5-7-26-30(34(46)49-6-2)31(22-11-9-21(10-12-22)19(3)4)43-33(45)29(51-36(43)39-26)17-20-8-15-28(27(16-20)44(47)48)50-35-40-32(41-42-35)24-14-13-23(37)18-25(24)38/h8-19,31H,5-7H2,1-4H3,(H,40,41,42)/b29-17+/t31-/m1/s1
InChIKeyBYVPTUBSHCZGTE-SELCLYCASA-N
XLogP7.85
TPSA145.37 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500763.73
LogP ≤ 57.85
H-Bond Donors ≤ 51
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'}

Analyze ethyl (2E,5R)-2-[[4-[[5-(2,4-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-nitrophenyl]methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate with MolForge

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Related Compounds

ethyl (2E,5S)-2-[[4-[[5-(2,4-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-nitrophenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126200267
ethyl (2E,5R)-2-[[4-[[5-(2,4-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-nitrophenyl]methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126200040
(2E,5S)-2-[[4-[[5-(2,4-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-nitrophenyl]methylidene]-7-methyl-3-oxo-N-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126198138
ethyl (2E,5R)-2-[[4-[[5-(2,4-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-nitrophenyl]methylidene]-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126200925
ethyl (2Z,5R)-2-[(4-hydroxy-3-iodo-5-nitrophenyl)methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124598024
ethyl (2E,5S)-5-(1,3-benzodioxol-5-yl)-2-[[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126156137
ethyl (2E,5R)-2-[(3-chloro-4-methoxyphenyl)methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126030436
ethyl (2E,5R)-2-[[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]methylidene]-5-(2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126166240
ethyl (2E,5R)-5-(1,3-benzodioxol-5-yl)-2-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126109018
ethyl (2Z)-2-[(4-bromophenyl)methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21207877
ethyl (2E,5S)-2-[[4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-3-nitrophenyl]methylidene]-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 137027484
ethyl (2Z,5R)-2-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124539478

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,5R)-2-[[4-[[5-(2,4-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-nitrophenyl]methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (2E,5R)-2-[[4-[[5-(2,4-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-nitrophenyl]methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126198614) is ethyl (2E,5R)-2-[[4-[[5-(2,4-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-nitrophenyl]methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (2E,5R)-2-[[4-[[5-(2,4-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-nitrophenyl]methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (2E,5R)-2-[[4-[[5-(2,4-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-nitrophenyl]methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCCC1=C(C(=O)OCC)[C@@H](c2ccc(C(C)C)cc2)n2c(s/c(=C/c3ccc(Sc4n[nH]c(-c5ccc(Cl)cc5Cl)n4)c([N+](=O)[O-])c3)c2=O)=N1.
What is the InChIKey of ethyl (2E,5R)-2-[[4-[[5-(2,4-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-nitrophenyl]methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is BYVPTUBSHCZGTE-SELCLYCASA-N. The full InChI is InChI=1S/C36H32Cl2N6O5S2/c1-5-7-26-30(34(46)49-6-2)31(22-11-9-21(10-12-22)19(3)4)43-33(45)29(51-36(43)39-26)17-20-8-15-28(27(16-20)44(47)48)50-35-40-32(41-42-35)24-14-13-23(37)18-25(24)38/h8-19,31H,5-7H2,1-4H3,(H,40,41,42)/b29-17+/t31-/m1/s1.
What are the key properties of ethyl (2E,5R)-2-[[4-[[5-(2,4-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-nitrophenyl]methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl (2E,5R)-2-[[4-[[5-(2,4-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-nitrophenyl]methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 763.73 g/mol, XLogP of 7.85, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,5R)-2-[[4-[[5-(2,4-dichlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-nitrophenyl]methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126198614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).