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

C30H30N4O5S — CID 126025670

IUPACethyl (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
SMILESCCCC1=C(C(=O)OCC)[C@H](c2ccccc2OC)n2c(s/c(=C/[C@@H]3C(=O)N(c4ccccc4)N=C3C)c2=O)=N1
InChIInChI=1S/C30H30N4O5S/c1-5-12-22-25(29(37)39-6-2)26(20-15-10-11-16-23(20)38-4)33-28(36)24(40-30(33)31-22)17-21-18(3)32-34(27(21)35)19-13-8-7-9-14-19/h7-11,13-17,21,26H,5-6,12H2,1-4H3/b24-17+/t21-,26-/m0/s1
InChIKeyPAIMLUDOCOHWAR-PIUOLVKFSA-N
MW558.66 g/mol
LogP3.58
Rot. Bonds8

About 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

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 (PubChem CID 126025670) has the molecular formula C30H30N4O5S and a molecular weight of 558.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID126025670
Molecular FormulaC30H30N4O5S
Molecular Weight558.66 g/mol
Exact Mass558.19
IUPAC Nameethyl (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
SMILESCCCC1=C(C(=O)OCC)[C@H](c2ccccc2OC)n2c(s/c(=C/[C@@H]3C(=O)N(c4ccccc4)N=C3C)c2=O)=N1
InChIInChI=1S/C30H30N4O5S/c1-5-12-22-25(29(37)39-6-2)26(20-15-10-11-16-23(20)38-4)33-28(36)24(40-30(33)31-22)17-21-18(3)32-34(27(21)35)19-13-8-7-9-14-19/h7-11,13-17,21,26H,5-6,12H2,1-4H3/b24-17+/t21-,26-/m0/s1
InChIKeyPAIMLUDOCOHWAR-PIUOLVKFSA-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-(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 with MolForge

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Related Compounds

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,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
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)-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,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
ethyl (2Z,5S)-5-(5-bromo-2-methoxyphenyl)-2-[[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126029402
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 (2Z)-2-[(3,5-diiodo-4-methoxyphenyl)methylidene]-5-(2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21229256
ethyl (2Z)-2-[(3-bromo-4-methoxyphenyl)methylidene]-5-(2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21208179
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-(2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124646951
4-[[4-[(E)-[(5R)-6-ethoxycarbonyl-5-(2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 98078278

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCC1=C(C(=O)OCC)[C@H](c2ccccc2OC)n2c(s/c(=C/[C@@H]3C(=O)N(c4ccccc4)N=C3C)c2=O)=N1.
What is the InChIKey of 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?
The InChIKey is PAIMLUDOCOHWAR-PIUOLVKFSA-N. The full InChI is InChI=1S/C30H30N4O5S/c1-5-12-22-25(29(37)39-6-2)26(20-15-10-11-16-23(20)38-4)33-28(36)24(40-30(33)31-22)17-21-18(3)32-34(27(21)35)19-13-8-7-9-14-19/h7-11,13-17,21,26H,5-6,12H2,1-4H3/b24-17+/t21-,26-/m0/s1.
What are the key properties of 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?
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 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-(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 is sourced from PubChem (CID 126025670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).