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

C24H18Cl2N2O3S — CID 2853534

IUPACmethyl 2-[(2,4-dichlorophenyl)methylidene]-7-methyl-3-oxo-5-(2-phenylethenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(Cl)cc3Cl)c(=O)n2C1C=Cc1ccccc1
InChIInChI=1S/C24H18Cl2N2O3S/c1-14-21(23(30)31-2)19(11-8-15-6-4-3-5-7-15)28-22(29)20(32-24(28)27-14)12-16-9-10-17(25)13-18(16)26/h3-13,19H,1-2H3
InChIKeyJUUMWLVNGDSKAG-UHFFFAOYSA-N
MW485.39 g/mol
LogP4.38
Rot. Bonds4

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

methyl 2-[(2,4-dichlorophenyl)methylidene]-7-methyl-3-oxo-5-(2-phenylethenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 2853534) has the molecular formula C24H18Cl2N2O3S and a molecular weight of 485.39 g/mol. Its IUPAC name is methyl 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 Namemethyl 2-[(2,4-dichlorophenyl)methylidene]-7-methyl-3-oxo-5-(2-phenylethenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID2853534
Molecular FormulaC24H18Cl2N2O3S
Molecular Weight485.39 g/mol
Exact Mass484.04
IUPAC Namemethyl 2-[(2,4-dichlorophenyl)methylidene]-7-methyl-3-oxo-5-(2-phenylethenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(Cl)cc3Cl)c(=O)n2C1C=Cc1ccccc1
InChIInChI=1S/C24H18Cl2N2O3S/c1-14-21(23(30)31-2)19(11-8-15-6-4-3-5-7-15)28-22(29)20(32-24(28)27-14)12-16-9-10-17(25)13-18(16)26/h3-13,19H,1-2H3
InChIKeyJUUMWLVNGDSKAG-UHFFFAOYSA-N
XLogP4.38
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.39
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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
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 (5R)-2-[(2,4-dichlorophenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 7005902
methyl (2E,5S)-7-methyl-3-oxo-5-[(E)-2-phenylethenyl]-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 34318322
methyl (2Z,5S)-2-[(2,4-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-5-[(E)-2-phenylethenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2248116
methyl (5R)-7-methyl-3-oxo-5-[(Z)-2-phenylethenyl]-2-[(Z)-3-phenylprop-2-enylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129439181
ethyl 2-[(2-chlorophenyl)methylidene]-7-methyl-3-oxo-5-(2-phenylethenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2852840
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 (2E)-2-[(2,4-dichlorophenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 22303739
methyl 7-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-5-[(E)-2-phenylethenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 23742367
methyl (2E,5R)-2-(1,3-benzodioxol-5-ylmethylidene)-7-methyl-3-oxo-5-[(E)-2-phenylethenyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 40870969
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

Frequently Asked Questions

What is the IUPAC name of methyl 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 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) is methyl 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 methyl 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 methyl 2-[(2,4-dichlorophenyl)methylidene]-7-methyl-3-oxo-5-(2-phenylethenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COC(=O)C1=C(C)N=c2sc(=Cc3ccc(Cl)cc3Cl)c(=O)n2C1C=Cc1ccccc1.
What is the InChIKey of methyl 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 JUUMWLVNGDSKAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18Cl2N2O3S/c1-14-21(23(30)31-2)19(11-8-15-6-4-3-5-7-15)28-22(29)20(32-24(28)27-14)12-16-9-10-17(25)13-18(16)26/h3-13,19H,1-2H3.
What are the key properties of methyl 2-[(2,4-dichlorophenyl)methylidene]-7-methyl-3-oxo-5-(2-phenylethenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
methyl 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 485.39 g/mol, XLogP of 4.38, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 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 2853534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).