ethyl (2Z,5R)-5-(2-chlorophenyl)-2-[[4-(diethylamino)-2-[2-(3-nitroanilino)-2-oxoethoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C35H34ClN5O7S — CID 126071219

IUPACethyl (2Z,5R)-5-(2-chlorophenyl)-2-[[4-(diethylamino)-2-[2-(3-nitroanilino)-2-oxoethoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(CC)CC)cc3OCC(=O)Nc3cccc([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccccc1Cl
InChIInChI=1S/C35H34ClN5O7S/c1-5-39(6-2)24-16-15-22(28(19-24)48-20-30(42)38-23-11-10-12-25(18-23)41(45)46)17-29-33(43)40-32(26-13-8-9-14-27(26)36)31(34(44)47-7-3)21(4)37-35(40)49-29/h8-19,32H,5-7,20H2,1-4H3,(H,38,42)/b29-17-/t32-/m0/s1
InChIKeyQEBIFUKDTXEZIF-GORIGYSASA-N
MW704.20 g/mol
LogP5.22
Rot. Bonds12

About ethyl (2Z,5R)-5-(2-chlorophenyl)-2-[[4-(diethylamino)-2-[2-(3-nitroanilino)-2-oxoethoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5R)-5-(2-chlorophenyl)-2-[[4-(diethylamino)-2-[2-(3-nitroanilino)-2-oxoethoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126071219) has the molecular formula C35H34ClN5O7S and a molecular weight of 704.20 g/mol. Its IUPAC name is ethyl (2Z,5R)-5-(2-chlorophenyl)-2-[[4-(diethylamino)-2-[2-(3-nitroanilino)-2-oxoethoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (2Z,5R)-5-(2-chlorophenyl)-2-[[4-(diethylamino)-2-[2-(3-nitroanilino)-2-oxoethoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID126071219
Molecular FormulaC35H34ClN5O7S
Molecular Weight704.20 g/mol
Exact Mass703.19
IUPAC Nameethyl (2Z,5R)-5-(2-chlorophenyl)-2-[[4-(diethylamino)-2-[2-(3-nitroanilino)-2-oxoethoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(CC)CC)cc3OCC(=O)Nc3cccc([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccccc1Cl
InChIInChI=1S/C35H34ClN5O7S/c1-5-39(6-2)24-16-15-22(28(19-24)48-20-30(42)38-23-11-10-12-25(18-23)41(45)46)17-29-33(43)40-32(26-13-8-9-14-27(26)36)31(34(44)47-7-3)21(4)37-35(40)49-29/h8-19,32H,5-7,20H2,1-4H3,(H,38,42)/b29-17-/t32-/m0/s1
InChIKeyQEBIFUKDTXEZIF-GORIGYSASA-N
XLogP5.22
TPSA145.37 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500704.20
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl (2Z,5R)-5-(2-chlorophenyl)-2-[[4-(diethylamino)-2-[2-(3-nitroanilino)-2-oxoethoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate with MolForge

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Related Compounds

ethyl 2-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3395246
ethyl (2Z,5S)-5-(2-chlorophenyl)-7-methyl-2-[[4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126014340
ethyl (2Z,5R)-5-(2-chlorophenyl)-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2055412
ethyl (2Z,5S)-5-(2-chlorophenyl)-2-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2258966
ethyl (2Z,5R)-5-(2-chlorophenyl)-2-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2256733
ethyl (2Z,5S)-5-(2-chlorophenyl)-7-methyl-2-[[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126011765
ethyl (2E)-5-(2-fluorophenyl)-7-methyl-2-[(3-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 11947571
ethyl 5-(2-chlorophenyl)-2-[(4-methoxy-3-nitrophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2860155
ethyl (5R)-5-(2-chlorophenyl)-2-[(2-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129445051
ethyl (2Z)-2-[[2-(2-anilino-2-oxoethoxy)phenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 19580110
ethyl (2E,5R)-2-[(2-acetyloxyphenyl)methylidene]-5-(2-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 41024582
ethyl (5S)-5-(2-chlorophenyl)-2-[[4-(dimethylamino)phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 7006372

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5R)-5-(2-chlorophenyl)-2-[[4-(diethylamino)-2-[2-(3-nitroanilino)-2-oxoethoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (2Z,5R)-5-(2-chlorophenyl)-2-[[4-(diethylamino)-2-[2-(3-nitroanilino)-2-oxoethoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126071219) is ethyl (2Z,5R)-5-(2-chlorophenyl)-2-[[4-(diethylamino)-2-[2-(3-nitroanilino)-2-oxoethoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (2Z,5R)-5-(2-chlorophenyl)-2-[[4-(diethylamino)-2-[2-(3-nitroanilino)-2-oxoethoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (2Z,5R)-5-(2-chlorophenyl)-2-[[4-(diethylamino)-2-[2-(3-nitroanilino)-2-oxoethoxy]phenyl]methylidene]-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(N(CC)CC)cc3OCC(=O)Nc3cccc([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccccc1Cl.
What is the InChIKey of ethyl (2Z,5R)-5-(2-chlorophenyl)-2-[[4-(diethylamino)-2-[2-(3-nitroanilino)-2-oxoethoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is QEBIFUKDTXEZIF-GORIGYSASA-N. The full InChI is InChI=1S/C35H34ClN5O7S/c1-5-39(6-2)24-16-15-22(28(19-24)48-20-30(42)38-23-11-10-12-25(18-23)41(45)46)17-29-33(43)40-32(26-13-8-9-14-27(26)36)31(34(44)47-7-3)21(4)37-35(40)49-29/h8-19,32H,5-7,20H2,1-4H3,(H,38,42)/b29-17-/t32-/m0/s1.
What are the key properties of ethyl (2Z,5R)-5-(2-chlorophenyl)-2-[[4-(diethylamino)-2-[2-(3-nitroanilino)-2-oxoethoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl (2Z,5R)-5-(2-chlorophenyl)-2-[[4-(diethylamino)-2-[2-(3-nitroanilino)-2-oxoethoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 704.20 g/mol, XLogP of 5.22, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z,5R)-5-(2-chlorophenyl)-2-[[4-(diethylamino)-2-[2-(3-nitroanilino)-2-oxoethoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126071219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).