ethyl (2Z)-2-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-5-(4-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C28H22BrClN2O4S — CID 21206842

IUPACethyl (2Z)-2-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-5-(4-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(C)cc4Br)o3)c(=O)n2C1c1ccc(Cl)cc1
InChIInChI=1S/C28H22BrClN2O4S/c1-4-35-27(34)24-16(3)31-28-32(25(24)17-6-8-18(30)9-7-17)26(33)23(37-28)14-19-10-12-22(36-19)20-11-5-15(2)13-21(20)29/h5-14,25H,4H2,1-3H3/b23-14-
InChIKeyGXBLREFMTPKBQW-UCQKPKSFSA-N
MW597.92 g/mol
LogP5.78
Rot. Bonds5

About ethyl (2Z)-2-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-5-(4-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z)-2-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-5-(4-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 21206842) has the molecular formula C28H22BrClN2O4S and a molecular weight of 597.92 g/mol. Its IUPAC name is ethyl (2Z)-2-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-5-(4-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (2Z)-2-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-5-(4-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID21206842
Molecular FormulaC28H22BrClN2O4S
Molecular Weight597.92 g/mol
Exact Mass596.02
IUPAC Nameethyl (2Z)-2-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-5-(4-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(C)cc4Br)o3)c(=O)n2C1c1ccc(Cl)cc1
InChIInChI=1S/C28H22BrClN2O4S/c1-4-35-27(34)24-16(3)31-28-32(25(24)17-6-8-18(30)9-7-17)26(33)23(37-28)14-19-10-12-22(36-19)20-11-5-15(2)13-21(20)29/h5-14,25H,4H2,1-3H3/b23-14-
InChIKeyGXBLREFMTPKBQW-UCQKPKSFSA-N
XLogP5.78
TPSA73.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.92
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

ethyl (2Z,5R)-2-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2256578
ethyl (2Z,5R)-5-(4-bromophenyl)-2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126007632
ethyl (2Z,5R)-2-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124586432
ethyl (2E,5S)-5-(4-chlorophenyl)-2-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124649598
ethyl 2-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2858707
ethyl (5S)-5-(4-chlorophenyl)-7-methyl-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 999081
ethyl (2Z,5S)-5-(4-chlorophenyl)-2-[[5-(4-ethoxycarbonylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2293759
ethyl (2Z,5R)-7-methyl-2-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2258607
ethyl (2Z,5S)-2-[[5-(5-chloro-2-methylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 7031557
ethyl 2-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3125433
ethyl 2-[[5-(5-chloro-2-methylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2871068
ethyl (2E,5R)-2-[[5-(5-chloro-2-methylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2285820

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-5-(4-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (2Z)-2-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-5-(4-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 21206842) is ethyl (2Z)-2-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-5-(4-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (2Z)-2-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-5-(4-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (2Z)-2-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-5-(4-chlorophenyl)-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(-c4ccc(C)cc4Br)o3)c(=O)n2C1c1ccc(Cl)cc1.
What is the InChIKey of ethyl (2Z)-2-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-5-(4-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is GXBLREFMTPKBQW-UCQKPKSFSA-N. The full InChI is InChI=1S/C28H22BrClN2O4S/c1-4-35-27(34)24-16(3)31-28-32(25(24)17-6-8-18(30)9-7-17)26(33)23(37-28)14-19-10-12-22(36-19)20-11-5-15(2)13-21(20)29/h5-14,25H,4H2,1-3H3/b23-14-.
What are the key properties of ethyl (2Z)-2-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-5-(4-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl (2Z)-2-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-5-(4-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 597.92 g/mol, XLogP of 5.78, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-5-(4-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 21206842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).