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

C35H29BrN2O6S — CID 21207821

IUPACethyl (2Z)-2-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-5-(3,4-dimethoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(-c4ccc(C)cc4Br)o3)c(=O)n2C1c1ccc(OC)c(OC)c1
InChIInChI=1S/C35H29BrN2O6S/c1-5-43-34(40)30-31(21-9-7-6-8-10-21)37-35-38(32(30)22-12-15-27(41-3)28(18-22)42-4)33(39)29(45-35)19-23-13-16-26(44-23)24-14-11-20(2)17-25(24)36/h6-19,32H,5H2,1-4H3/b29-19-
InChIKeyMYGYSCYACNCXBD-CEUNXORHSA-N
MW685.60 g/mol
LogP6.28
Rot. Bonds8

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

ethyl (2Z)-2-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-5-(3,4-dimethoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 21207821) has the molecular formula C35H29BrN2O6S and a molecular weight of 685.60 g/mol. Its IUPAC name is ethyl (2Z)-2-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-5-(3,4-dimethoxyphenyl)-3-oxo-7-phenyl-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-(3,4-dimethoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID21207821
Molecular FormulaC35H29BrN2O6S
Molecular Weight685.60 g/mol
Exact Mass684.09
IUPAC Nameethyl (2Z)-2-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-5-(3,4-dimethoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(-c4ccc(C)cc4Br)o3)c(=O)n2C1c1ccc(OC)c(OC)c1
InChIInChI=1S/C35H29BrN2O6S/c1-5-43-34(40)30-31(21-9-7-6-8-10-21)37-35-38(32(30)22-12-15-27(41-3)28(18-22)42-4)33(39)29(45-35)19-23-13-16-26(44-23)24-14-11-20(2)17-25(24)36/h6-19,32H,5H2,1-4H3/b29-19-
InChIKeyMYGYSCYACNCXBD-CEUNXORHSA-N
XLogP6.28
TPSA92.26 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.60
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

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Related Compounds

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 (2Z,5S)-2-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124586627
ethyl (2Z,5R)-2-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-5-(3,4-dimethoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124586694
ethyl (2E,5S)-2-[[5-(2,5-dibromophenyl)furan-2-yl]methylidene]-5-(3,4-dimethoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126119900
ethyl (2Z)-2-[[5-(4-bromophenyl)furan-2-yl]methylidene]-5-(3,4-dimethoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21207802
ethyl (2E)-5-(1,3-benzodioxol-5-yl)-2-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21172761
ethyl (2Z,5R)-2-[[5-(3-bromophenyl)furan-2-yl]methylidene]-5-(3,4-dimethoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124586708
ethyl (2Z)-2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-5-(3,4-dimethoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21207806
ethyl (2Z,5R)-5-(3,4-dimethoxyphenyl)-2-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124586678
ethyl (2Z)-5-(3,4-dimethoxyphenyl)-2-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21207804
3-[5-[(Z)-[5-(3,4-dimethoxyphenyl)-6-ethoxycarbonyl-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid
CID 21207810
ethyl (2Z)-5-(3-bromo-4-methoxyphenyl)-2-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21208265

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-5-(3,4-dimethoxyphenyl)-3-oxo-7-phenyl-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-(3,4-dimethoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 21207821) is ethyl (2Z)-2-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-5-(3,4-dimethoxyphenyl)-3-oxo-7-phenyl-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-(3,4-dimethoxyphenyl)-3-oxo-7-phenyl-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-(3,4-dimethoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(-c4ccc(C)cc4Br)o3)c(=O)n2C1c1ccc(OC)c(OC)c1.
What is the InChIKey of ethyl (2Z)-2-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-5-(3,4-dimethoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is MYGYSCYACNCXBD-CEUNXORHSA-N. The full InChI is InChI=1S/C35H29BrN2O6S/c1-5-43-34(40)30-31(21-9-7-6-8-10-21)37-35-38(32(30)22-12-15-27(41-3)28(18-22)42-4)33(39)29(45-35)19-23-13-16-26(44-23)24-14-11-20(2)17-25(24)36/h6-19,32H,5H2,1-4H3/b29-19-.
What are the key properties of ethyl (2Z)-2-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-5-(3,4-dimethoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl (2Z)-2-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-5-(3,4-dimethoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 685.60 g/mol, XLogP of 6.28, 8 rotatable bonds, 0 hydrogen bond donors, and 9 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-(3,4-dimethoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 21207821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).