methyl 7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-2-[[1-phenyl-3-(2,4,6-trimethylphenyl)pyrazol-4-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C35H32N4O3S2 — CID 5258582

IUPACmethyl 7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-2-[[1-phenyl-3-(2,4,6-trimethylphenyl)pyrazol-4-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCOC(=O)C1=C(C)N=c2sc(=Cc3cn(-c4ccccc4)nc3-c3c(C)cc(C)cc3C)c(=O)n2C1c1ccc(SC)cc1
InChIInChI=1S/C35H32N4O3S2/c1-20-16-21(2)29(22(3)17-20)31-25(19-38(37-31)26-10-8-7-9-11-26)18-28-33(40)39-32(24-12-14-27(43-6)15-13-24)30(34(41)42-5)23(4)36-35(39)44-28/h7-19,32H,1-6H3
InChIKeyDJKWUTAAHCRLAU-UHFFFAOYSA-N
MW620.80 g/mol
LogP5.91
Rot. Bonds6

About methyl 7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-2-[[1-phenyl-3-(2,4,6-trimethylphenyl)pyrazol-4-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

methyl 7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-2-[[1-phenyl-3-(2,4,6-trimethylphenyl)pyrazol-4-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 5258582) has the molecular formula C35H32N4O3S2 and a molecular weight of 620.80 g/mol. Its IUPAC name is methyl 7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-2-[[1-phenyl-3-(2,4,6-trimethylphenyl)pyrazol-4-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl 7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-2-[[1-phenyl-3-(2,4,6-trimethylphenyl)pyrazol-4-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID5258582
Molecular FormulaC35H32N4O3S2
Molecular Weight620.80 g/mol
Exact Mass620.19
IUPAC Namemethyl 7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-2-[[1-phenyl-3-(2,4,6-trimethylphenyl)pyrazol-4-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCOC(=O)C1=C(C)N=c2sc(=Cc3cn(-c4ccccc4)nc3-c3c(C)cc(C)cc3C)c(=O)n2C1c1ccc(SC)cc1
InChIInChI=1S/C35H32N4O3S2/c1-20-16-21(2)29(22(3)17-20)31-25(19-38(37-31)26-10-8-7-9-11-26)18-28-33(40)39-32(24-12-14-27(43-6)15-13-24)30(34(41)42-5)23(4)36-35(39)44-28/h7-19,32H,1-6H3
InChIKeyDJKWUTAAHCRLAU-UHFFFAOYSA-N
XLogP5.91
TPSA78.48 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.80
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl 7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-2-[[1-phenyl-3-(2,4,6-trimethylphenyl)pyrazol-4-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5208922
methyl 7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-2-[[1-phenyl-3-(4-propan-2-yloxyphenyl)pyrazol-4-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5209225
methyl (5R)-7-methyl-2-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129442006
methyl (2E)-7-methyl-2-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 6374443
methyl 7-methyl-2-[[3-[4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5241551
ethyl 2-[[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 4658895
methyl 5-(4-tert-butylphenyl)-2-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3892942
methyl 2-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5173846
2-methylpropyl 2-[[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 4658899
methyl (2E)-5-(4-acetyloxyphenyl)-2-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 51062094
prop-2-enyl 7-methyl-2-[[3-(3-methyl-4-propan-2-yloxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5254057
methyl 5-(4-acetyloxy-3-methoxyphenyl)-7-methyl-2-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 4626338

Frequently Asked Questions

What is the IUPAC name of methyl 7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-2-[[1-phenyl-3-(2,4,6-trimethylphenyl)pyrazol-4-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of methyl 7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-2-[[1-phenyl-3-(2,4,6-trimethylphenyl)pyrazol-4-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 5258582) is methyl 7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-2-[[1-phenyl-3-(2,4,6-trimethylphenyl)pyrazol-4-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl 7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-2-[[1-phenyl-3-(2,4,6-trimethylphenyl)pyrazol-4-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for methyl 7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-2-[[1-phenyl-3-(2,4,6-trimethylphenyl)pyrazol-4-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COC(=O)C1=C(C)N=c2sc(=Cc3cn(-c4ccccc4)nc3-c3c(C)cc(C)cc3C)c(=O)n2C1c1ccc(SC)cc1.
What is the InChIKey of methyl 7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-2-[[1-phenyl-3-(2,4,6-trimethylphenyl)pyrazol-4-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is DJKWUTAAHCRLAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32N4O3S2/c1-20-16-21(2)29(22(3)17-20)31-25(19-38(37-31)26-10-8-7-9-11-26)18-28-33(40)39-32(24-12-14-27(43-6)15-13-24)30(34(41)42-5)23(4)36-35(39)44-28/h7-19,32H,1-6H3.
What are the key properties of methyl 7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-2-[[1-phenyl-3-(2,4,6-trimethylphenyl)pyrazol-4-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
methyl 7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-2-[[1-phenyl-3-(2,4,6-trimethylphenyl)pyrazol-4-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 620.80 g/mol, XLogP of 5.91, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-2-[[1-phenyl-3-(2,4,6-trimethylphenyl)pyrazol-4-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 5258582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).