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

C22H15Cl3N2O3S — CID 92945636

IUPACmethyl (2Z,5S)-5-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)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(Cl)cc3Cl)c(=O)n2[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C22H15Cl3N2O3S/c1-11-18(21(29)30-2)19(12-3-6-14(23)7-4-12)27-20(28)17(31-22(27)26-11)9-13-5-8-15(24)10-16(13)25/h3-10,19H,1-2H3/b17-9-/t19-/m0/s1
InChIKeyQOEZYPAKJBGBJK-VZZQTLFRSA-N
MW493.80 g/mol
LogP4.37
Rot. Bonds3

About 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

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 (PubChem CID 92945636) has the molecular formula C22H15Cl3N2O3S and a molecular weight of 493.80 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (2Z,5S)-5-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID92945636
Molecular FormulaC22H15Cl3N2O3S
Molecular Weight493.80 g/mol
Exact Mass491.99
IUPAC Namemethyl (2Z,5S)-5-(4-chlorophenyl)-2-[(2,4-dichlorophenyl)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(Cl)cc3Cl)c(=O)n2[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C22H15Cl3N2O3S/c1-11-18(21(29)30-2)19(12-3-6-14(23)7-4-12)27-20(28)17(31-22(27)26-11)9-13-5-8-15(24)10-16(13)25/h3-10,19H,1-2H3/b17-9-/t19-/m0/s1
InChIKeyQOEZYPAKJBGBJK-VZZQTLFRSA-N
XLogP4.37
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.80
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

methyl 2-[(2,4-dichlorophenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2851944
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
propan-2-yl 2-[(2,4-dichlorophenyl)methylidene]-5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3398829
ethyl (2Z)-2-[(2,4-dichlorophenyl)methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5342098
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
acetic acid;methyl (2E)-5-(4-acetyloxy-3-methoxyphenyl)-2-[(2,4-dichlorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 56684045
ethyl 2-[(2,4-dichlorophenyl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5107990
methyl (2E,5S)-5-(4-chlorophenyl)-7-methyl-2-[(3-methylthiophen-2-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 984980
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
ethyl (2E,5S)-2-[(2,4-dichlorophenyl)methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2131126
methyl (2Z)-2-[(2,4-dichlorophenyl)methylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 6120397
methyl (2Z,5S)-2-[(2-chlorophenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2248385

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Cl)cc3Cl)c(=O)n2[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of 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?
The InChIKey is QOEZYPAKJBGBJK-VZZQTLFRSA-N. The full InChI is InChI=1S/C22H15Cl3N2O3S/c1-11-18(21(29)30-2)19(12-3-6-14(23)7-4-12)27-20(28)17(31-22(27)26-11)9-13-5-8-15(24)10-16(13)25/h3-10,19H,1-2H3/b17-9-/t19-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 493.80 g/mol, XLogP of 4.37, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 92945636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).