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

C32H25BrN4O4S — CID 5173846

IUPACmethyl 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
SMILESCOC(=O)C1=C(C)N=c2sc(=Cc3cn(-c4ccccc4)nc3-c3ccc(Br)cc3)c(=O)n2C1c1ccc(OC)cc1
InChIInChI=1S/C32H25BrN4O4S/c1-19-27(31(39)41-3)29(21-11-15-25(40-2)16-12-21)37-30(38)26(42-32(37)34-19)17-22-18-36(24-7-5-4-6-8-24)35-28(22)20-9-13-23(33)14-10-20/h4-18,29H,1-3H3
InChIKeyZEHXZOGSQDBDRS-UHFFFAOYSA-N
MW641.55 g/mol
LogP5.03
Rot. Bonds6

About 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

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 (PubChem CID 5173846) has the molecular formula C32H25BrN4O4S and a molecular weight of 641.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID5173846
Molecular FormulaC32H25BrN4O4S
Molecular Weight641.55 g/mol
Exact Mass640.08
IUPAC Namemethyl 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
SMILESCOC(=O)C1=C(C)N=c2sc(=Cc3cn(-c4ccccc4)nc3-c3ccc(Br)cc3)c(=O)n2C1c1ccc(OC)cc1
InChIInChI=1S/C32H25BrN4O4S/c1-19-27(31(39)41-3)29(21-11-15-25(40-2)16-12-21)37-30(38)26(42-32(37)34-19)17-22-18-36(24-7-5-4-6-8-24)35-28(22)20-9-13-23(33)14-10-20/h4-18,29H,1-3H3
InChIKeyZEHXZOGSQDBDRS-UHFFFAOYSA-N
XLogP5.03
TPSA87.71 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.55
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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 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
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 2-[[3-(3-chloro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5177915
prop-2-enyl (2E,5R)-5-(4-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 98171952
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
prop-2-enyl (2E)-2-[(1,3-diphenylpyrazol-4-yl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 117069258
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C1=C(C)N=c2sc(=Cc3cn(-c4ccccc4)nc3-c3ccc(Br)cc3)c(=O)n2C1c1ccc(OC)cc1.
What is the InChIKey of 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?
The InChIKey is ZEHXZOGSQDBDRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25BrN4O4S/c1-19-27(31(39)41-3)29(21-11-15-25(40-2)16-12-21)37-30(38)26(42-32(37)34-19)17-22-18-36(24-7-5-4-6-8-24)35-28(22)20-9-13-23(33)14-10-20/h4-18,29H,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 641.55 g/mol, XLogP of 5.03, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 5173846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).