ethyl (2E,5S)-2-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C27H20Cl2N2O4S — CID 2293653

IUPACethyl (2E,5S)-2-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4cccc(Cl)c4Cl)o3)c(=O)n2[C@H]1c1ccccc1
InChIInChI=1S/C27H20Cl2N2O4S/c1-3-34-26(33)22-15(2)30-27-31(24(22)16-8-5-4-6-9-16)25(32)21(36-27)14-17-12-13-20(35-17)18-10-7-11-19(28)23(18)29/h4-14,24H,3H2,1-2H3/b21-14+/t24-/m0/s1
InChIKeyBNFPJQZJSTUWBT-ZBXXMNEPSA-N
MW539.44 g/mol
LogP5.37
Rot. Bonds5

About ethyl (2E,5S)-2-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E,5S)-2-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 2293653) has the molecular formula C27H20Cl2N2O4S and a molecular weight of 539.44 g/mol. Its IUPAC name is ethyl (2E,5S)-2-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (2E,5S)-2-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID2293653
Molecular FormulaC27H20Cl2N2O4S
Molecular Weight539.44 g/mol
Exact Mass538.05
IUPAC Nameethyl (2E,5S)-2-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4cccc(Cl)c4Cl)o3)c(=O)n2[C@H]1c1ccccc1
InChIInChI=1S/C27H20Cl2N2O4S/c1-3-34-26(33)22-15(2)30-27-31(24(22)16-8-5-4-6-9-16)25(32)21(36-27)14-17-12-13-20(35-17)18-10-7-11-19(28)23(18)29/h4-14,24H,3H2,1-2H3/b21-14+/t24-/m0/s1
InChIKeyBNFPJQZJSTUWBT-ZBXXMNEPSA-N
XLogP5.37
TPSA73.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.44
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl (2E,5S)-2-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate with MolForge

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Related Compounds

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 (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 (2E)-2-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5291087
ethyl (2Z)-2-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 6301896
methyl 2-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 4216533
ethyl (2E,5R)-2-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2289883
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
2-[5-[(6-ethoxycarbonyl-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene)methyl]furan-2-yl]benzoic acid
CID 2859940
2-[5-[[(5S)-6-ethoxycarbonyl-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid
CID 1041854
ethyl (2Z,5R)-2-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124586752
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-(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

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,5S)-2-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (2E,5S)-2-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 2293653) is ethyl (2E,5S)-2-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (2E,5S)-2-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (2E,5S)-2-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4cccc(Cl)c4Cl)o3)c(=O)n2[C@H]1c1ccccc1.
What is the InChIKey of ethyl (2E,5S)-2-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is BNFPJQZJSTUWBT-ZBXXMNEPSA-N. The full InChI is InChI=1S/C27H20Cl2N2O4S/c1-3-34-26(33)22-15(2)30-27-31(24(22)16-8-5-4-6-9-16)25(32)21(36-27)14-17-12-13-20(35-17)18-10-7-11-19(28)23(18)29/h4-14,24H,3H2,1-2H3/b21-14+/t24-/m0/s1.
What are the key properties of ethyl (2E,5S)-2-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl (2E,5S)-2-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 539.44 g/mol, XLogP of 5.37, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,5S)-2-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 2293653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).