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

C29H28N4O4S — CID 129443121

IUPACethyl (5R)-2-[(3,5-dimethyl-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(=Cc3c(C)nn(-c4ccccc4)c3C)c(=O)n2[C@@H]1c1ccc(OC)cc1
InChIInChI=1S/C29H28N4O4S/c1-6-37-28(35)25-18(3)30-29-32(26(25)20-12-14-22(36-5)15-13-20)27(34)24(38-29)16-23-17(2)31-33(19(23)4)21-10-8-7-9-11-21/h7-16,26H,6H2,1-5H3/t26-/m1/s1
InChIKeyLDGCVWUULGWOLA-AREMUKBSSA-N
MW528.63 g/mol
LogP3.61
Rot. Bonds6

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

ethyl (5R)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 129443121) has the molecular formula C29H28N4O4S and a molecular weight of 528.63 g/mol. Its IUPAC name is ethyl (5R)-2-[(3,5-dimethyl-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 (5R)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID129443121
Molecular FormulaC29H28N4O4S
Molecular Weight528.63 g/mol
Exact Mass528.18
IUPAC Nameethyl (5R)-2-[(3,5-dimethyl-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(=Cc3c(C)nn(-c4ccccc4)c3C)c(=O)n2[C@@H]1c1ccc(OC)cc1
InChIInChI=1S/C29H28N4O4S/c1-6-37-28(35)25-18(3)30-29-32(26(25)20-12-14-22(36-5)15-13-20)27(34)24(38-29)16-23-17(2)31-33(19(23)4)21-10-8-7-9-11-21/h7-16,26H,6H2,1-5H3/t26-/m1/s1
InChIKeyLDGCVWUULGWOLA-AREMUKBSSA-N
XLogP3.61
TPSA87.71 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.63
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl (5R)-2-[(3,5-dimethyl-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

ethyl (2E,5S)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126006197
methyl 2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 4773352
ethyl (2E,5S)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126008573
ethyl (5S)-5-(4-chlorophenyl)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129444674
ethyl (2E,5S)-5-[4-(difluoromethoxy)phenyl]-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98223653
ethyl (2E,5S)-2-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 997258
ethyl 2-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 4645278
ethyl 2-[(2-methoxynaphthalen-1-yl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2859586
ethyl (2E)-5-(4-methoxyphenyl)-7-methyl-2-(naphthalen-1-ylmethylidene)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 11836476
ethyl 2-[(2-hydroxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 4153288
ethyl (2E)-2-[(2-hydroxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 22304688
ethyl (2Z)-5-(4-methoxyphenyl)-7-methyl-2-[(4-methylphenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5341629

Frequently Asked Questions

What is the IUPAC name of ethyl (5R)-2-[(3,5-dimethyl-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 (5R)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 129443121) is ethyl (5R)-2-[(3,5-dimethyl-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 (5R)-2-[(3,5-dimethyl-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 (5R)-2-[(3,5-dimethyl-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(=Cc3c(C)nn(-c4ccccc4)c3C)c(=O)n2[C@@H]1c1ccc(OC)cc1.
What is the InChIKey of ethyl (5R)-2-[(3,5-dimethyl-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 LDGCVWUULGWOLA-AREMUKBSSA-N. The full InChI is InChI=1S/C29H28N4O4S/c1-6-37-28(35)25-18(3)30-29-32(26(25)20-12-14-22(36-5)15-13-20)27(34)24(38-29)16-23-17(2)31-33(19(23)4)21-10-8-7-9-11-21/h7-16,26H,6H2,1-5H3/t26-/m1/s1.
What are the key properties of ethyl (5R)-2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl (5R)-2-[(3,5-dimethyl-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 528.63 g/mol, XLogP of 3.61, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5R)-2-[(3,5-dimethyl-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 129443121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).