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

C35H32N4O5S2 — CID 4658895

IUPACethyl 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
SMILESCCOC(=O)C1=C(C)N=c2sc(=Cc3cn(-c4ccccc4)nc3-c3ccc(OC)c(OC)c3)c(=O)n2C1c1ccc(SC)cc1
InChIInChI=1S/C35H32N4O5S2/c1-6-44-34(41)30-21(2)36-35-39(32(30)22-12-15-26(45-5)16-13-22)33(40)29(46-35)19-24-20-38(25-10-8-7-9-11-25)37-31(24)23-14-17-27(42-3)28(18-23)43-4/h7-20,32H,6H2,1-5H3
InChIKeyWBVULKQWVLQAQW-UHFFFAOYSA-N
MW652.80 g/mol
LogP5.39
Rot. Bonds9

About 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

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 (PubChem CID 4658895) has the molecular formula C35H32N4O5S2 and a molecular weight of 652.80 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID4658895
Molecular FormulaC35H32N4O5S2
Molecular Weight652.80 g/mol
Exact Mass652.18
IUPAC Nameethyl 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
SMILESCCOC(=O)C1=C(C)N=c2sc(=Cc3cn(-c4ccccc4)nc3-c3ccc(OC)c(OC)c3)c(=O)n2C1c1ccc(SC)cc1
InChIInChI=1S/C35H32N4O5S2/c1-6-44-34(41)30-21(2)36-35-39(32(30)22-12-15-26(45-5)16-13-22)33(40)29(46-35)19-24-20-38(25-10-8-7-9-11-25)37-31(24)23-14-17-27(42-3)28(18-23)43-4/h7-20,32H,6H2,1-5H3
InChIKeyWBVULKQWVLQAQW-UHFFFAOYSA-N
XLogP5.39
TPSA96.94 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500652.80
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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Related Compounds

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
ethyl (2E,5R)-5-(4-acetyloxy-3-methoxyphenyl)-2-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 99693579
ethyl (2Z,5R)-2-[[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 99658186
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
ethyl 2-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3891712
ethyl (2E,5R)-5-(4-acetyloxy-3-methoxyphenyl)-2-[[3-(4-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 99693005
prop-2-enyl 2-[[3-(4-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5258927
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 5-(4-acetyloxy-3-methoxyphenyl)-2-[[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5190217
2-methylpropyl 2-[[3-(4-ethoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5241545
ethyl (2Z,5R)-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 99665258
ethyl (2E,5R)-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 99690731

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)C1=C(C)N=c2sc(=Cc3cn(-c4ccccc4)nc3-c3ccc(OC)c(OC)c3)c(=O)n2C1c1ccc(SC)cc1.
What is the InChIKey of 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?
The InChIKey is WBVULKQWVLQAQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32N4O5S2/c1-6-44-34(41)30-21(2)36-35-39(32(30)22-12-15-26(45-5)16-13-22)33(40)29(46-35)19-24-20-38(25-10-8-7-9-11-25)37-31(24)23-14-17-27(42-3)28(18-23)43-4/h7-20,32H,6H2,1-5H3.
What are the key properties of 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?
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 has a molecular weight of 652.80 g/mol, XLogP of 5.39, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 4658895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).