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

C33H27BrN4O5S — CID 126029402

IUPACethyl (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
SMILESCCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\[C@H]3C(=O)N(c4ccccc4)N=C3C)c(=O)n2[C@H]1c1cc(Br)ccc1OC
InChIInChI=1S/C33H27BrN4O5S/c1-4-43-32(41)27-28(20-11-7-5-8-12-20)35-33-37(29(27)24-17-21(34)15-16-25(24)42-3)31(40)26(44-33)18-23-19(2)36-38(30(23)39)22-13-9-6-10-14-22/h5-18,23,29H,4H2,1-3H3/b26-18-/t23-,29+/m1/s1
InChIKeyUATLIEYUQAYTIU-QZAXSOQMSA-N
MW671.57 g/mol
LogP4.70
Rot. Bonds7

About 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

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 (PubChem CID 126029402) has the molecular formula C33H27BrN4O5S and a molecular weight of 671.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID126029402
Molecular FormulaC33H27BrN4O5S
Molecular Weight671.57 g/mol
Exact Mass670.09
IUPAC Nameethyl (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
SMILESCCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\[C@H]3C(=O)N(c4ccccc4)N=C3C)c(=O)n2[C@H]1c1cc(Br)ccc1OC
InChIInChI=1S/C33H27BrN4O5S/c1-4-43-32(41)27-28(20-11-7-5-8-12-20)35-33-37(29(27)24-17-21(34)15-16-25(24)42-3)31(40)26(44-33)18-23-19(2)36-38(30(23)39)22-13-9-6-10-14-22/h5-18,23,29H,4H2,1-3H3/b26-18-/t23-,29+/m1/s1
InChIKeyUATLIEYUQAYTIU-QZAXSOQMSA-N
XLogP4.70
TPSA102.56 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500671.57
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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,5R)-5-(4-fluorophenyl)-2-[[(4S)-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 126028600
ethyl (2E,5S)-5-(4-fluorophenyl)-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 126028594
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-(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)-2-[(5-bromo-2-propan-2-yloxyphenyl)methylidene]-5-(5-chloro-2-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126024902
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-(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)-5-(5-bromo-2-methoxyphenyl)-3-oxo-2-[[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126180950
ethyl (2Z,5S)-5-(5-bromo-2-methoxyphenyl)-2-[[3-methoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126164417
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\[C@H]3C(=O)N(c4ccccc4)N=C3C)c(=O)n2[C@H]1c1cc(Br)ccc1OC.
What is the InChIKey of 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?
The InChIKey is UATLIEYUQAYTIU-QZAXSOQMSA-N. The full InChI is InChI=1S/C33H27BrN4O5S/c1-4-43-32(41)27-28(20-11-7-5-8-12-20)35-33-37(29(27)24-17-21(34)15-16-25(24)42-3)31(40)26(44-33)18-23-19(2)36-38(30(23)39)22-13-9-6-10-14-22/h5-18,23,29H,4H2,1-3H3/b26-18-/t23-,29+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 671.57 g/mol, XLogP of 4.70, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 126029402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).