ethyl (2Z,5R)-2-[(2,4-dichlorophenyl)methylidene]-7-methyl-3-oxo-5-(2-phenylethenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C25H20Cl2N2O3S — CID 11862480

IUPACethyl (2Z,5R)-2-[(2,4-dichlorophenyl)methylidene]-7-methyl-3-oxo-5-(2-phenylethenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Cl)cc3Cl)c(=O)n2[C@@H]1C=Cc1ccccc1
InChIInChI=1S/C25H20Cl2N2O3S/c1-3-32-24(31)22-15(2)28-25-29(20(22)12-9-16-7-5-4-6-8-16)23(30)21(33-25)13-17-10-11-18(26)14-19(17)27/h4-14,20H,3H2,1-2H3/b12-9?,21-13-/t20-/m1/s1
InChIKeyBGNVYAKVFDVYOX-INIUACNDSA-N
MW499.42 g/mol
LogP4.77
Rot. Bonds5

About ethyl (2Z,5R)-2-[(2,4-dichlorophenyl)methylidene]-7-methyl-3-oxo-5-(2-phenylethenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5R)-2-[(2,4-dichlorophenyl)methylidene]-7-methyl-3-oxo-5-(2-phenylethenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 11862480) has the molecular formula C25H20Cl2N2O3S and a molecular weight of 499.42 g/mol. Its IUPAC name is ethyl (2Z,5R)-2-[(2,4-dichlorophenyl)methylidene]-7-methyl-3-oxo-5-(2-phenylethenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (2Z,5R)-2-[(2,4-dichlorophenyl)methylidene]-7-methyl-3-oxo-5-(2-phenylethenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID11862480
Molecular FormulaC25H20Cl2N2O3S
Molecular Weight499.42 g/mol
Exact Mass498.06
IUPAC Nameethyl (2Z,5R)-2-[(2,4-dichlorophenyl)methylidene]-7-methyl-3-oxo-5-(2-phenylethenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Cl)cc3Cl)c(=O)n2[C@@H]1C=Cc1ccccc1
InChIInChI=1S/C25H20Cl2N2O3S/c1-3-32-24(31)22-15(2)28-25-29(20(22)12-9-16-7-5-4-6-8-16)23(30)21(33-25)13-17-10-11-18(26)14-19(17)27/h4-14,20H,3H2,1-2H3/b12-9?,21-13-/t20-/m1/s1
InChIKeyBGNVYAKVFDVYOX-INIUACNDSA-N
XLogP4.77
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.42
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl (2Z,5R)-2-[(2,4-dichlorophenyl)methylidene]-7-methyl-3-oxo-5-(2-phenylethenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate with MolForge

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Related Compounds

ethyl (2E,5R)-2-[(2,4-dichlorophenyl)methylidene]-7-methyl-3-oxo-5-[(E)-2-phenylethenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 40831714
methyl 2-[(2,4-dichlorophenyl)methylidene]-7-methyl-3-oxo-5-(2-phenylethenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2853534
ethyl 2-[(2-chlorophenyl)methylidene]-7-methyl-3-oxo-5-(2-phenylethenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2852840
ethyl 2-[(2-fluorophenyl)methylidene]-7-methyl-3-oxo-5-[(E)-2-phenylethenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 23857888
ethyl (2E,5R)-2-[(2,4-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-5-[(E)-2-phenylethenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 40831736
ethyl (2Z)-2-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-7-methyl-3-oxo-5-[(Z)-2-phenylethenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 117069172
ethyl 7-methyl-3-oxo-2-[(3-phenoxyphenyl)methylidene]-5-(2-phenylethenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5192448
ethyl 2-[(2,3-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-5-(2-phenylethenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2926811
ethyl (5S)-2-(furan-2-ylmethylidene)-7-methyl-3-oxo-5-[(Z)-2-phenylethenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129441966
ethyl (5R)-2-(furan-2-ylmethylidene)-7-methyl-3-oxo-5-[(E)-2-phenylethenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129441967
ethyl (2E,5R)-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-3-oxo-5-[(E)-2-phenylethenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 40831649
ethyl (2Z,5R)-2-[(4-acetyloxyphenyl)methylidene]-7-methyl-3-oxo-5-[(E)-2-phenylethenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 40786318

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5R)-2-[(2,4-dichlorophenyl)methylidene]-7-methyl-3-oxo-5-(2-phenylethenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (2Z,5R)-2-[(2,4-dichlorophenyl)methylidene]-7-methyl-3-oxo-5-(2-phenylethenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 11862480) is ethyl (2Z,5R)-2-[(2,4-dichlorophenyl)methylidene]-7-methyl-3-oxo-5-(2-phenylethenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (2Z,5R)-2-[(2,4-dichlorophenyl)methylidene]-7-methyl-3-oxo-5-(2-phenylethenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (2Z,5R)-2-[(2,4-dichlorophenyl)methylidene]-7-methyl-3-oxo-5-(2-phenylethenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Cl)cc3Cl)c(=O)n2[C@@H]1C=Cc1ccccc1.
What is the InChIKey of ethyl (2Z,5R)-2-[(2,4-dichlorophenyl)methylidene]-7-methyl-3-oxo-5-(2-phenylethenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is BGNVYAKVFDVYOX-INIUACNDSA-N. The full InChI is InChI=1S/C25H20Cl2N2O3S/c1-3-32-24(31)22-15(2)28-25-29(20(22)12-9-16-7-5-4-6-8-16)23(30)21(33-25)13-17-10-11-18(26)14-19(17)27/h4-14,20H,3H2,1-2H3/b12-9?,21-13-/t20-/m1/s1.
What are the key properties of ethyl (2Z,5R)-2-[(2,4-dichlorophenyl)methylidene]-7-methyl-3-oxo-5-(2-phenylethenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl (2Z,5R)-2-[(2,4-dichlorophenyl)methylidene]-7-methyl-3-oxo-5-(2-phenylethenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 499.42 g/mol, XLogP of 4.77, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z,5R)-2-[(2,4-dichlorophenyl)methylidene]-7-methyl-3-oxo-5-(2-phenylethenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 11862480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).