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

C26H17Cl3N2O4S — CID 46949859

IUPACmethyl (2E)-5-(4-chlorophenyl)-2-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-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(Cl)cc4Cl)o3)c(=O)n2C1c1ccc(Cl)cc1
InChIInChI=1S/C26H17Cl3N2O4S/c1-13-22(25(33)34-2)23(14-3-5-15(27)6-4-14)31-24(32)21(36-26(31)30-13)12-17-8-10-20(35-17)18-9-7-16(28)11-19(18)29/h3-12,23H,1-2H3/b21-12+
InChIKeyPDPDJFDSXNDAIK-CIAFOILYSA-N
MW559.86 g/mol
LogP5.63
Rot. Bonds4

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

methyl (2E)-5-(4-chlorophenyl)-2-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 46949859) has the molecular formula C26H17Cl3N2O4S and a molecular weight of 559.86 g/mol. Its IUPAC name is methyl (2E)-5-(4-chlorophenyl)-2-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl (2E)-5-(4-chlorophenyl)-2-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID46949859
Molecular FormulaC26H17Cl3N2O4S
Molecular Weight559.86 g/mol
Exact Mass558.00
IUPAC Namemethyl (2E)-5-(4-chlorophenyl)-2-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-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(Cl)cc4Cl)o3)c(=O)n2C1c1ccc(Cl)cc1
InChIInChI=1S/C26H17Cl3N2O4S/c1-13-22(25(33)34-2)23(14-3-5-15(27)6-4-14)31-24(32)21(36-26(31)30-13)12-17-8-10-20(35-17)18-9-7-16(28)11-19(18)29/h3-12,23H,1-2H3/b21-12+
InChIKeyPDPDJFDSXNDAIK-CIAFOILYSA-N
XLogP5.63
TPSA73.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.86
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

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
methyl (2Z,5S)-5-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 92945636
methyl (2Z)-5-(4-acetyloxy-3-methoxyphenyl)-2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 6260734
methyl 5-(4-acetyloxy-3-methoxyphenyl)-2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5061217
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 5-(4-acetyloxy-3-methoxyphenyl)-2-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3118534
methyl 4-chloro-2-[5-[(Z)-[(5S)-5-(4-chlorophenyl)-6-(diethylcarbamoyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoate
CID 126199939
propan-2-yl (2E,5S)-5-(4-chlorophenyl)-2-[[5-(5-chloro-2-propan-2-yloxycarbonylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126197886
ethyl (2Z,5S)-5-(2-bromo-4,5-dimethoxyphenyl)-2-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124586267
ethyl (2E,5R)-2-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124549259
propan-2-yl (2E,5S)-2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98143350
ethyl (2Z)-2-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-5-(4-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21206842

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-5-(4-chlorophenyl)-2-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of methyl (2E)-5-(4-chlorophenyl)-2-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 46949859) is methyl (2E)-5-(4-chlorophenyl)-2-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl (2E)-5-(4-chlorophenyl)-2-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for methyl (2E)-5-(4-chlorophenyl)-2-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-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(Cl)cc4Cl)o3)c(=O)n2C1c1ccc(Cl)cc1.
What is the InChIKey of methyl (2E)-5-(4-chlorophenyl)-2-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is PDPDJFDSXNDAIK-CIAFOILYSA-N. The full InChI is InChI=1S/C26H17Cl3N2O4S/c1-13-22(25(33)34-2)23(14-3-5-15(27)6-4-14)31-24(32)21(36-26(31)30-13)12-17-8-10-20(35-17)18-9-7-16(28)11-19(18)29/h3-12,23H,1-2H3/b21-12+.
What are the key properties of methyl (2E)-5-(4-chlorophenyl)-2-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
methyl (2E)-5-(4-chlorophenyl)-2-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 559.86 g/mol, XLogP of 5.63, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-5-(4-chlorophenyl)-2-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 46949859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).