ethyl 2-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C33H27ClN4O4S — CID 3118375

IUPACethyl 2-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2sc(=Cc3cn(-c4ccccc4)nc3-c3ccc(Cl)cc3)c(=O)n2C1c1ccc(OC)cc1
InChIInChI=1S/C33H27ClN4O4S/c1-4-42-32(40)28-20(2)35-33-38(30(28)22-12-16-26(41-3)17-13-22)31(39)27(43-33)18-23-19-37(25-8-6-5-7-9-25)36-29(23)21-10-14-24(34)15-11-21/h5-19,30H,4H2,1-3H3
InChIKeyYKSUJXXLDNETOF-UHFFFAOYSA-N
MW611.12 g/mol
LogP5.31
Rot. Bonds7

About ethyl 2-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl 2-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 3118375) has the molecular formula C33H27ClN4O4S and a molecular weight of 611.12 g/mol. Its IUPAC name is ethyl 2-[[3-(4-chlorophenyl)-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 Nameethyl 2-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID3118375
Molecular FormulaC33H27ClN4O4S
Molecular Weight611.12 g/mol
Exact Mass610.14
IUPAC Nameethyl 2-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2sc(=Cc3cn(-c4ccccc4)nc3-c3ccc(Cl)cc3)c(=O)n2C1c1ccc(OC)cc1
InChIInChI=1S/C33H27ClN4O4S/c1-4-42-32(40)28-20(2)35-33-38(30(28)22-12-16-26(41-3)17-13-22)31(39)27(43-33)18-23-19-37(25-8-6-5-7-9-25)36-29(23)21-10-14-24(34)15-11-21/h5-19,30H,4H2,1-3H3
InChIKeyYKSUJXXLDNETOF-UHFFFAOYSA-N
XLogP5.31
TPSA87.71 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.12
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl 2-[[3-(4-chlorophenyl)-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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-(4-chlorophenyl)-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 ethyl 2-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 3118375) is ethyl 2-[[3-(4-chlorophenyl)-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 ethyl 2-[[3-(4-chlorophenyl)-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 ethyl 2-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2sc(=Cc3cn(-c4ccccc4)nc3-c3ccc(Cl)cc3)c(=O)n2C1c1ccc(OC)cc1.
What is the InChIKey of ethyl 2-[[3-(4-chlorophenyl)-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 YKSUJXXLDNETOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27ClN4O4S/c1-4-42-32(40)28-20(2)35-33-38(30(28)22-12-16-26(41-3)17-13-22)31(39)27(43-33)18-23-19-37(25-8-6-5-7-9-25)36-29(23)21-10-14-24(34)15-11-21/h5-19,30H,4H2,1-3H3.
What are the key properties of ethyl 2-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl 2-[[3-(4-chlorophenyl)-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 611.12 g/mol, XLogP of 5.31, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-(4-chlorophenyl)-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 3118375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).