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

C39H38N4O6S — CID 5253680

IUPAC2-methylpropyl 5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-2-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCCOc1ccc(-c2nn(-c3ccccc3)cc2C=c2sc3n(c2=O)C(c2ccc(C(=O)OC)cc2)C(C(=O)OCC(C)C)=C(C)N=3)cc1
InChIInChI=1S/C39H38N4O6S/c1-6-20-48-31-18-16-26(17-19-31)34-29(22-42(41-34)30-10-8-7-9-11-30)21-32-36(44)43-35(27-12-14-28(15-13-27)37(45)47-5)33(25(4)40-39(43)50-32)38(46)49-23-24(2)3/h7-19,21-22,24,35H,6,20,23H2,1-5H3
InChIKeyWFRWHZFDDZULSZ-UHFFFAOYSA-N
MW690.82 g/mol
LogP5.86
Rot. Bonds11

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

2-methylpropyl 5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-2-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 5253680) has the molecular formula C39H38N4O6S and a molecular weight of 690.82 g/mol. Its IUPAC name is 2-methylpropyl 5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-2-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-2-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID5253680
Molecular FormulaC39H38N4O6S
Molecular Weight690.82 g/mol
Exact Mass690.25
IUPAC Name2-methylpropyl 5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-2-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCCOc1ccc(-c2nn(-c3ccccc3)cc2C=c2sc3n(c2=O)C(c2ccc(C(=O)OC)cc2)C(C(=O)OCC(C)C)=C(C)N=3)cc1
InChIInChI=1S/C39H38N4O6S/c1-6-20-48-31-18-16-26(17-19-31)34-29(22-42(41-34)30-10-8-7-9-11-30)21-32-36(44)43-35(27-12-14-28(15-13-27)37(45)47-5)33(25(4)40-39(43)50-32)38(46)49-23-24(2)3/h7-19,21-22,24,35H,6,20,23H2,1-5H3
InChIKeyWFRWHZFDDZULSZ-UHFFFAOYSA-N
XLogP5.86
TPSA114.01 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500690.82
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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

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Related Compounds

2-methylpropyl (2Z)-5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-2-[[1-phenyl-3-(4-prop-2-enoxyphenyl)pyrazol-4-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 6302108
2-methylpropyl 5-(4-methoxycarbonylphenyl)-7-methyl-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 5209396
methyl 5-(4-methoxyphenyl)-7-methyl-3-oxo-2-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5186280
2-methylpropyl 5-(4-methoxycarbonylphenyl)-7-methyl-2-[[3-(3-methyl-4-prop-2-enoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5245096
acetic acid;prop-2-enyl (2E)-5-(4-methoxyphenyl)-7-methyl-3-oxo-2-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 56684044
acetic acid;ethyl (2E)-2-[[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 56684038
2-methylpropyl 5-(4-methoxycarbonylphenyl)-7-methyl-2-[[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5208947
propan-2-yl 7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-2-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5253673
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
prop-2-enyl 5-(4-methoxycarbonylphenyl)-7-methyl-2-[[3-(3-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5209533
prop-2-enyl (2E)-2-[[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 6392400
prop-2-enyl (2E,5S)-2-[[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 99693976

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-2-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of 2-methylpropyl 5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-2-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 5253680) is 2-methylpropyl 5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-2-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for 2-methylpropyl 5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-2-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for 2-methylpropyl 5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-2-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCCOc1ccc(-c2nn(-c3ccccc3)cc2C=c2sc3n(c2=O)C(c2ccc(C(=O)OC)cc2)C(C(=O)OCC(C)C)=C(C)N=3)cc1.
What is the InChIKey of 2-methylpropyl 5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-2-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is WFRWHZFDDZULSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H38N4O6S/c1-6-20-48-31-18-16-26(17-19-31)34-29(22-42(41-34)30-10-8-7-9-11-30)21-32-36(44)43-35(27-12-14-28(15-13-27)37(45)47-5)33(25(4)40-39(43)50-32)38(46)49-23-24(2)3/h7-19,21-22,24,35H,6,20,23H2,1-5H3.
What are the key properties of 2-methylpropyl 5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-2-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
2-methylpropyl 5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-2-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 690.82 g/mol, XLogP of 5.86, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-2-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 5253680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).