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

C27H20ClFN2O4S — CID 21207852

IUPACethyl (2Z)-2-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cccc(Cl)c4)o3)c(=O)n2C1c1ccc(F)cc1
InChIInChI=1S/C27H20ClFN2O4S/c1-3-34-26(33)23-15(2)30-27-31(24(23)16-7-9-19(29)10-8-16)25(32)22(36-27)14-20-11-12-21(35-20)17-5-4-6-18(28)13-17/h4-14,24H,3H2,1-2H3/b22-14-
InChIKeyCSJBUCXGLLFILJ-HMAPJEAMSA-N
MW522.99 g/mol
LogP4.85
Rot. Bonds5

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

ethyl (2Z)-2-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 21207852) has the molecular formula C27H20ClFN2O4S and a molecular weight of 522.99 g/mol. Its IUPAC name is ethyl (2Z)-2-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (2Z)-2-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID21207852
Molecular FormulaC27H20ClFN2O4S
Molecular Weight522.99 g/mol
Exact Mass522.08
IUPAC Nameethyl (2Z)-2-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cccc(Cl)c4)o3)c(=O)n2C1c1ccc(F)cc1
InChIInChI=1S/C27H20ClFN2O4S/c1-3-34-26(33)23-15(2)30-27-31(24(23)16-7-9-19(29)10-8-16)25(32)22(36-27)14-20-11-12-21(35-20)17-5-4-6-18(28)13-17/h4-14,24H,3H2,1-2H3/b22-14-
InChIKeyCSJBUCXGLLFILJ-HMAPJEAMSA-N
XLogP4.85
TPSA73.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.99
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl (2Z)-2-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-5-(4-fluorophenyl)-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-(3-chlorophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98094079
ethyl 2-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-5-[4-(diethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 4774614
ethyl (2E)-2-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5343758
ethyl (5R)-2-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-5-(3-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129441883
ethyl (5R)-5-(1,3-benzodioxol-5-yl)-2-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129444561
ethyl (2Z)-5-(3-bromo-4-methoxyphenyl)-2-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21229139
prop-2-enyl (2E,5S)-2-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98144076
ethyl (2E,5S)-5-(4-chlorophenyl)-2-[[5-(3-methoxycarbonylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124649594
ethyl (5R)-2-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129444122
ethyl (2Z,5S)-2-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124557335
ethyl (2Z,5R)-2-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124557334
(2Z)-2-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 21208733

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (2Z)-2-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 21207852) is ethyl (2Z)-2-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (2Z)-2-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (2Z)-2-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-5-(4-fluorophenyl)-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(-c4cccc(Cl)c4)o3)c(=O)n2C1c1ccc(F)cc1.
What is the InChIKey of ethyl (2Z)-2-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is CSJBUCXGLLFILJ-HMAPJEAMSA-N. The full InChI is InChI=1S/C27H20ClFN2O4S/c1-3-34-26(33)23-15(2)30-27-31(24(23)16-7-9-19(29)10-8-16)25(32)22(36-27)14-20-11-12-21(35-20)17-5-4-6-18(28)13-17/h4-14,24H,3H2,1-2H3/b22-14-.
What are the key properties of ethyl (2Z)-2-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl (2Z)-2-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 522.99 g/mol, XLogP of 4.85, 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-(3-chlorophenyl)furan-2-yl]methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 21207852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).