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

C35H32N4O4S2 — CID 5209225

IUPACmethyl 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
SMILESCOC(=O)C1=C(C)N=c2sc(=Cc3cn(-c4ccccc4)nc3-c3ccc(OC(C)C)cc3)c(=O)n2C1c1ccc(SC)cc1
InChIInChI=1S/C35H32N4O4S2/c1-21(2)43-27-15-11-23(12-16-27)31-25(20-38(37-31)26-9-7-6-8-10-26)19-29-33(40)39-32(24-13-17-28(44-5)18-14-24)30(34(41)42-4)22(3)36-35(39)45-29/h6-21,32H,1-5H3
InChIKeyNEEDACVQQRHARH-UHFFFAOYSA-N
MW636.80 g/mol
LogP5.77
Rot. Bonds8

About 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

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 (PubChem CID 5209225) has the molecular formula C35H32N4O4S2 and a molecular weight of 636.80 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID5209225
Molecular FormulaC35H32N4O4S2
Molecular Weight636.80 g/mol
Exact Mass636.19
IUPAC Namemethyl 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
SMILESCOC(=O)C1=C(C)N=c2sc(=Cc3cn(-c4ccccc4)nc3-c3ccc(OC(C)C)cc3)c(=O)n2C1c1ccc(SC)cc1
InChIInChI=1S/C35H32N4O4S2/c1-21(2)43-27-15-11-23(12-16-27)31-25(20-38(37-31)26-9-7-6-8-10-26)19-29-33(40)39-32(24-13-17-28(44-5)18-14-24)30(34(41)42-4)22(3)36-35(39)45-29/h6-21,32H,1-5H3
InChIKeyNEEDACVQQRHARH-UHFFFAOYSA-N
XLogP5.77
TPSA87.71 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.80
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
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-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 5-(4-methoxyphenyl)-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 5194660
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 (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 (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
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 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
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
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C1=C(C)N=c2sc(=Cc3cn(-c4ccccc4)nc3-c3ccc(OC(C)C)cc3)c(=O)n2C1c1ccc(SC)cc1.
What is the InChIKey of 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?
The InChIKey is NEEDACVQQRHARH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32N4O4S2/c1-21(2)43-27-15-11-23(12-16-27)31-25(20-38(37-31)26-9-7-6-8-10-26)19-29-33(40)39-32(24-13-17-28(44-5)18-14-24)30(34(41)42-4)22(3)36-35(39)45-29/h6-21,32H,1-5H3.
What are the key properties of 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?
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 has a molecular weight of 636.80 g/mol, XLogP of 5.77, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 5209225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).