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

C34H27BrN2O6S — CID 21207802

IUPACethyl (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
SMILESCCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(-c4ccc(Br)cc4)o3)c(=O)n2C1c1ccc(OC)c(OC)c1
InChIInChI=1S/C34H27BrN2O6S/c1-4-42-33(39)29-30(21-8-6-5-7-9-21)36-34-37(31(29)22-12-16-26(40-2)27(18-22)41-3)32(38)28(44-34)19-24-15-17-25(43-24)20-10-13-23(35)14-11-20/h5-19,31H,4H2,1-3H3/b28-19-
InChIKeyAGDBJUUUHNRLOM-USHMODERSA-N
MW671.57 g/mol
LogP5.98
Rot. Bonds8

About 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

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 (PubChem CID 21207802) has the molecular formula C34H27BrN2O6S and a molecular weight of 671.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID21207802
Molecular FormulaC34H27BrN2O6S
Molecular Weight671.57 g/mol
Exact Mass670.08
IUPAC Nameethyl (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
SMILESCCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(-c4ccc(Br)cc4)o3)c(=O)n2C1c1ccc(OC)c(OC)c1
InChIInChI=1S/C34H27BrN2O6S/c1-4-42-33(39)29-30(21-8-6-5-7-9-21)36-34-37(31(29)22-12-16-26(40-2)27(18-22)41-3)32(38)28(44-34)19-24-15-17-25(43-24)20-10-13-23(35)14-11-20/h5-19,31H,4H2,1-3H3/b28-19-
InChIKeyAGDBJUUUHNRLOM-USHMODERSA-N
XLogP5.98
TPSA92.26 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.57
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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 (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
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)-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
ethyl (2Z,5S)-5-(3,4-dimethoxyphenyl)-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124586689
ethyl (2Z)-5-(3,4-dimethoxyphenyl)-2-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21207764
ethyl (2Z,5S)-5-(4-acetyloxy-3-methoxyphenyl)-2-[[5-(4-bromophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 99671059
ethyl (2E,5R)-5-(3-bromo-4-methoxyphenyl)-2-[[5-(4-bromophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124597337
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)-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
ethyl (2Z,5R)-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-2-[(5-phenylfuran-2-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126047155
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(-c4ccc(Br)cc4)o3)c(=O)n2C1c1ccc(OC)c(OC)c1.
What is the InChIKey of 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?
The InChIKey is AGDBJUUUHNRLOM-USHMODERSA-N. The full InChI is InChI=1S/C34H27BrN2O6S/c1-4-42-33(39)29-30(21-8-6-5-7-9-21)36-34-37(31(29)22-12-16-26(40-2)27(18-22)41-3)32(38)28(44-34)19-24-15-17-25(43-24)20-10-13-23(35)14-11-20/h5-19,31H,4H2,1-3H3/b28-19-.
What are the key properties of 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?
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 has a molecular weight of 671.57 g/mol, XLogP of 5.98, 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-(4-bromophenyl)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 21207802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).