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

C37H36N4O4S2 — CID 5253673

IUPACpropan-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
SMILESCCCOc1ccc(-c2nn(-c3ccccc3)cc2C=c2sc3n(c2=O)C(c2ccc(SC)cc2)C(C(=O)OC(C)C)=C(C)N=3)cc1
InChIInChI=1S/C37H36N4O4S2/c1-6-20-44-29-16-12-25(13-17-29)33-27(22-40(39-33)28-10-8-7-9-11-28)21-31-35(42)41-34(26-14-18-30(46-5)19-15-26)32(36(43)45-23(2)3)24(4)38-37(41)47-31/h7-19,21-23,34H,6,20H2,1-5H3
InChIKeyLSRVXKTZHJMCFZ-UHFFFAOYSA-N
MW664.85 g/mol
LogP6.55
Rot. Bonds10

About 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

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 (PubChem CID 5253673) has the molecular formula C37H36N4O4S2 and a molecular weight of 664.85 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namepropan-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
PubChem CID5253673
Molecular FormulaC37H36N4O4S2
Molecular Weight664.85 g/mol
Exact Mass664.22
IUPAC Namepropan-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
SMILESCCCOc1ccc(-c2nn(-c3ccccc3)cc2C=c2sc3n(c2=O)C(c2ccc(SC)cc2)C(C(=O)OC(C)C)=C(C)N=3)cc1
InChIInChI=1S/C37H36N4O4S2/c1-6-20-44-29-16-12-25(13-17-29)33-27(22-40(39-33)28-10-8-7-9-11-28)21-31-35(42)41-34(26-14-18-30(46-5)19-15-26)32(36(43)45-23(2)3)24(4)38-37(41)47-31/h7-19,21-23,34H,6,20H2,1-5H3
InChIKeyLSRVXKTZHJMCFZ-UHFFFAOYSA-N
XLogP6.55
TPSA87.71 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.85
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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 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 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
benzyl 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 5241556
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
2-methylpropyl 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 5209391
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
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
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
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCOc1ccc(-c2nn(-c3ccccc3)cc2C=c2sc3n(c2=O)C(c2ccc(SC)cc2)C(C(=O)OC(C)C)=C(C)N=3)cc1.
What is the InChIKey of 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?
The InChIKey is LSRVXKTZHJMCFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36N4O4S2/c1-6-20-44-29-16-12-25(13-17-29)33-27(22-40(39-33)28-10-8-7-9-11-28)21-31-35(42)41-34(26-14-18-30(46-5)19-15-26)32(36(43)45-23(2)3)24(4)38-37(41)47-31/h7-19,21-23,34H,6,20H2,1-5H3.
What are the key properties of 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?
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 has a molecular weight of 664.85 g/mol, XLogP of 6.55, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 5253673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).