ethyl (2E,5S)-5-(3-methoxyphenyl)-2-[[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C30H30N4O5S — CID 126025436

IUPACethyl (2E,5S)-5-(3-methoxyphenyl)-2-[[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCCC1=C(C(=O)OCC)[C@H](c2cccc(OC)c2)n2c(s/c(=C/[C@H]3C(=O)N(c4ccccc4)N=C3C)c2=O)=N1
InChIInChI=1S/C30H30N4O5S/c1-5-11-23-25(29(37)39-6-2)26(19-12-10-15-21(16-19)38-4)33-28(36)24(40-30(33)31-23)17-22-18(3)32-34(27(22)35)20-13-8-7-9-14-20/h7-10,12-17,22,26H,5-6,11H2,1-4H3/b24-17+/t22-,26+/m1/s1
InChIKeyVYHFDJZRGNBHKM-UBEPTINJSA-N
MW558.66 g/mol
LogP3.58
Rot. Bonds8

About ethyl (2E,5S)-5-(3-methoxyphenyl)-2-[[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E,5S)-5-(3-methoxyphenyl)-2-[[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126025436) has the molecular formula C30H30N4O5S and a molecular weight of 558.66 g/mol. Its IUPAC name is ethyl (2E,5S)-5-(3-methoxyphenyl)-2-[[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (2E,5S)-5-(3-methoxyphenyl)-2-[[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID126025436
Molecular FormulaC30H30N4O5S
Molecular Weight558.66 g/mol
Exact Mass558.19
IUPAC Nameethyl (2E,5S)-5-(3-methoxyphenyl)-2-[[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCCC1=C(C(=O)OCC)[C@H](c2cccc(OC)c2)n2c(s/c(=C/[C@H]3C(=O)N(c4ccccc4)N=C3C)c2=O)=N1
InChIInChI=1S/C30H30N4O5S/c1-5-11-23-25(29(37)39-6-2)26(19-12-10-15-21(16-19)38-4)33-28(36)24(40-30(33)31-23)17-22-18(3)32-34(27(22)35)20-13-8-7-9-14-20/h7-10,12-17,22,26H,5-6,11H2,1-4H3/b24-17+/t22-,26+/m1/s1
InChIKeyVYHFDJZRGNBHKM-UBEPTINJSA-N
XLogP3.58
TPSA102.56 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.66
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl (2E,5S)-5-(3-methoxyphenyl)-2-[[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate with MolForge

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Related Compounds

ethyl (2E,5S)-5-(2-methoxyphenyl)-2-[[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126025670
ethyl (2Z,5S)-5-(5-chloro-2-methoxyphenyl)-2-[[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126029890
ethyl (2E,5R)-5-(4-methoxyphenyl)-7-methyl-2-[[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126025545
ethyl (2E,5S)-2-[(2,3-dimethoxyphenyl)methylidene]-5-(3-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 30670418
ethyl (2E,5S)-2-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylidene]-5-(3-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126028261
ethyl (2Z,5S)-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-2-[[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126054284
ethyl (2Z,5S)-2-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-5-(3-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124646947
ethyl (2E,5R)-5-(2-bromo-4,5-dimethoxyphenyl)-7-methyl-2-[[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126028793
ethyl (2E,5R)-2-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-5-(3-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126022840
ethyl (2Z,5S)-5-(5-chloro-2-methoxyphenyl)-7-methyl-2-[[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126022981
ethyl (2E,5R)-2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-5-(3-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126176722
ethyl (2E,5S)-5-(2-methoxynaphthalen-1-yl)-7-methyl-2-[[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126030129

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,5S)-5-(3-methoxyphenyl)-2-[[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (2E,5S)-5-(3-methoxyphenyl)-2-[[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126025436) is ethyl (2E,5S)-5-(3-methoxyphenyl)-2-[[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (2E,5S)-5-(3-methoxyphenyl)-2-[[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (2E,5S)-5-(3-methoxyphenyl)-2-[[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCCC1=C(C(=O)OCC)[C@H](c2cccc(OC)c2)n2c(s/c(=C/[C@H]3C(=O)N(c4ccccc4)N=C3C)c2=O)=N1.
What is the InChIKey of ethyl (2E,5S)-5-(3-methoxyphenyl)-2-[[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is VYHFDJZRGNBHKM-UBEPTINJSA-N. The full InChI is InChI=1S/C30H30N4O5S/c1-5-11-23-25(29(37)39-6-2)26(19-12-10-15-21(16-19)38-4)33-28(36)24(40-30(33)31-23)17-22-18(3)32-34(27(22)35)20-13-8-7-9-14-20/h7-10,12-17,22,26H,5-6,11H2,1-4H3/b24-17+/t22-,26+/m1/s1.
What are the key properties of ethyl (2E,5S)-5-(3-methoxyphenyl)-2-[[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl (2E,5S)-5-(3-methoxyphenyl)-2-[[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 558.66 g/mol, XLogP of 3.58, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,5S)-5-(3-methoxyphenyl)-2-[[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126025436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).