methyl (2E)-2-[[5-(4-bromophenyl)furan-2-yl]methylidene]-5-(2,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C28H23BrN2O6S — CID 22307144

IUPACmethyl (2E)-2-[[5-(4-bromophenyl)furan-2-yl]methylidene]-5-(2,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc(Br)cc4)o3)c(=O)n2C1c1ccc(OC)cc1OC
InChIInChI=1S/C28H23BrN2O6S/c1-15-24(27(33)36-4)25(20-11-9-18(34-2)13-22(20)35-3)31-26(32)23(38-28(31)30-15)14-19-10-12-21(37-19)16-5-7-17(29)8-6-16/h5-14,25H,1-4H3/b23-14+
InChIKeyKQFZDUFHPBFVEI-OEAKJJBVSA-N
MW595.47 g/mol
LogP4.45
Rot. Bonds6

About methyl (2E)-2-[[5-(4-bromophenyl)furan-2-yl]methylidene]-5-(2,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

methyl (2E)-2-[[5-(4-bromophenyl)furan-2-yl]methylidene]-5-(2,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 22307144) has the molecular formula C28H23BrN2O6S and a molecular weight of 595.47 g/mol. Its IUPAC name is methyl (2E)-2-[[5-(4-bromophenyl)furan-2-yl]methylidene]-5-(2,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl (2E)-2-[[5-(4-bromophenyl)furan-2-yl]methylidene]-5-(2,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID22307144
Molecular FormulaC28H23BrN2O6S
Molecular Weight595.47 g/mol
Exact Mass594.05
IUPAC Namemethyl (2E)-2-[[5-(4-bromophenyl)furan-2-yl]methylidene]-5-(2,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc(Br)cc4)o3)c(=O)n2C1c1ccc(OC)cc1OC
InChIInChI=1S/C28H23BrN2O6S/c1-15-24(27(33)36-4)25(20-11-9-18(34-2)13-22(20)35-3)31-26(32)23(38-28(31)30-15)14-19-10-12-21(37-19)16-5-7-17(29)8-6-16/h5-14,25H,1-4H3/b23-14+
InChIKeyKQFZDUFHPBFVEI-OEAKJJBVSA-N
XLogP4.45
TPSA92.26 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.47
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl (2E)-2-[[5-(4-bromophenyl)furan-2-yl]methylidene]-5-(2,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate with MolForge

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Related Compounds

methyl (2Z)-2-[[5-(4-bromophenyl)furan-2-yl]methylidene]-5-(2,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 6090446
ethyl (2Z,5S)-2-[[5-(3-bromophenyl)furan-2-yl]methylidene]-5-(2,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124556877
ethyl (2Z,5R)-5-(2,5-dimethoxyphenyl)-2-[[5-(4-methoxycarbonylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124543279
ethyl (2Z)-5-(2,4-dimethoxyphenyl)-2-[[5-(3-ethoxycarbonylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21229067
2-chloro-5-[5-[(Z)-[(5S)-5-(2,4-dimethoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid
CID 124543142
2-chloro-4-[5-[[(5R)-5-(2,4-dimethoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid
CID 129442117
ethyl (2Z,5R)-5-(2,4-dimethoxyphenyl)-7-methyl-2-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2290051
ethyl (2Z,5R)-2-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2290151
ethyl (2Z)-2-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5343755
(2E,5S)-2-[[5-(4-bromophenyl)furan-2-yl]methylidene]-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126092062
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
4-[5-[(Z)-[(5R)-5-(2,5-dimethoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoate
CID 2293985

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[[5-(4-bromophenyl)furan-2-yl]methylidene]-5-(2,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of methyl (2E)-2-[[5-(4-bromophenyl)furan-2-yl]methylidene]-5-(2,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 22307144) is methyl (2E)-2-[[5-(4-bromophenyl)furan-2-yl]methylidene]-5-(2,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl (2E)-2-[[5-(4-bromophenyl)furan-2-yl]methylidene]-5-(2,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for methyl (2E)-2-[[5-(4-bromophenyl)furan-2-yl]methylidene]-5-(2,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc(Br)cc4)o3)c(=O)n2C1c1ccc(OC)cc1OC.
What is the InChIKey of methyl (2E)-2-[[5-(4-bromophenyl)furan-2-yl]methylidene]-5-(2,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is KQFZDUFHPBFVEI-OEAKJJBVSA-N. The full InChI is InChI=1S/C28H23BrN2O6S/c1-15-24(27(33)36-4)25(20-11-9-18(34-2)13-22(20)35-3)31-26(32)23(38-28(31)30-15)14-19-10-12-21(37-19)16-5-7-17(29)8-6-16/h5-14,25H,1-4H3/b23-14+.
What are the key properties of methyl (2E)-2-[[5-(4-bromophenyl)furan-2-yl]methylidene]-5-(2,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
methyl (2E)-2-[[5-(4-bromophenyl)furan-2-yl]methylidene]-5-(2,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 595.47 g/mol, XLogP of 4.45, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[[5-(4-bromophenyl)furan-2-yl]methylidene]-5-(2,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 22307144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).