ethyl (2E,5S)-2-[[1-(3-bromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C31H29BrN4O5S — CID 124587452

IUPACethyl (2E,5S)-2-[[1-(3-bromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(C)n(-c4ccc(C)c(Br)c4)c3C)c(=O)n2[C@H]1c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C31H29BrN4O5S/c1-7-41-30(38)27-19(5)33-31-35(28(27)21-10-8-17(3)25(13-21)36(39)40)29(37)26(42-31)14-22-12-18(4)34(20(22)6)23-11-9-16(2)24(32)15-23/h8-15,28H,7H2,1-6H3/b26-14+/t28-/m0/s1
InChIKeySEZHOFSLRXVYTD-GKTKDVHMSA-N
MW649.57 g/mol
LogP5.49
Rot. Bonds6

About ethyl (2E,5S)-2-[[1-(3-bromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E,5S)-2-[[1-(3-bromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124587452) has the molecular formula C31H29BrN4O5S and a molecular weight of 649.57 g/mol. Its IUPAC name is ethyl (2E,5S)-2-[[1-(3-bromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (2E,5S)-2-[[1-(3-bromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID124587452
Molecular FormulaC31H29BrN4O5S
Molecular Weight649.57 g/mol
Exact Mass648.10
IUPAC Nameethyl (2E,5S)-2-[[1-(3-bromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(C)n(-c4ccc(C)c(Br)c4)c3C)c(=O)n2[C@H]1c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C31H29BrN4O5S/c1-7-41-30(38)27-19(5)33-31-35(28(27)21-10-8-17(3)25(13-21)36(39)40)29(37)26(42-31)14-22-12-18(4)34(20(22)6)23-11-9-16(2)24(32)15-23/h8-15,28H,7H2,1-6H3/b26-14+/t28-/m0/s1
InChIKeySEZHOFSLRXVYTD-GKTKDVHMSA-N
XLogP5.49
TPSA108.73 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.57
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl (2E,5S)-2-[[1-(3-bromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
ethyl (2E,5R)-2-[(3,5-dibromo-4-methylphenyl)methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126187542
ethyl (2Z)-5-(3,4-dimethoxyphenyl)-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 6274370
ethyl (2E,5S)-2-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126152216
ethyl (2E,5R)-2-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126168376
ethyl (2E,5R)-2-[(3-bromo-4-methoxyphenyl)methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126148389
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 (5R)-2-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129443227
ethyl (2E,5R)-2-[(2,4-dihydroxyphenyl)methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126188584
ethyl (2E,5S)-2-[(3,4-dimethoxyphenyl)methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126189033
ethyl (2E,5R)-2-[[4-(dimethylamino)phenyl]methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126372414
ethyl (2E,5S)-2-[(4-chloro-3-nitrophenyl)methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124555174

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,5S)-2-[[1-(3-bromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (2E,5S)-2-[[1-(3-bromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124587452) is ethyl (2E,5S)-2-[[1-(3-bromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (2E,5S)-2-[[1-(3-bromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (2E,5S)-2-[[1-(3-bromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(C)n(-c4ccc(C)c(Br)c4)c3C)c(=O)n2[C@H]1c1ccc(C)c([N+](=O)[O-])c1.
What is the InChIKey of ethyl (2E,5S)-2-[[1-(3-bromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is SEZHOFSLRXVYTD-GKTKDVHMSA-N. The full InChI is InChI=1S/C31H29BrN4O5S/c1-7-41-30(38)27-19(5)33-31-35(28(27)21-10-8-17(3)25(13-21)36(39)40)29(37)26(42-31)14-22-12-18(4)34(20(22)6)23-11-9-16(2)24(32)15-23/h8-15,28H,7H2,1-6H3/b26-14+/t28-/m0/s1.
What are the key properties of ethyl (2E,5S)-2-[[1-(3-bromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl (2E,5S)-2-[[1-(3-bromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 649.57 g/mol, XLogP of 5.49, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,5S)-2-[[1-(3-bromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124587452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).