ethyl (2E,5R)-5-(3,4-dimethoxyphenyl)-2-[[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C38H36N4O7S — CID 126165083

IUPACethyl (2E,5R)-5-(3,4-dimethoxyphenyl)-2-[[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-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/c3cn(CC(=O)N4CCOCC4)c4ccccc34)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1
InChIInChI=1S/C38H36N4O7S/c1-4-49-37(45)33-34(24-10-6-5-7-11-24)39-38-42(35(33)25-14-15-29(46-2)30(20-25)47-3)36(44)31(50-38)21-26-22-41(28-13-9-8-12-27(26)28)23-32(43)40-16-18-48-19-17-40/h5-15,20-22,35H,4,16-19,23H2,1-3H3/b31-21+/t35-/m1/s1
InChIKeyXZEBUTZRBAISKP-ZZXMARCTSA-N
MW692.79 g/mol
LogP3.77
Rot. Bonds9

About ethyl (2E,5R)-5-(3,4-dimethoxyphenyl)-2-[[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E,5R)-5-(3,4-dimethoxyphenyl)-2-[[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126165083) has the molecular formula C38H36N4O7S and a molecular weight of 692.79 g/mol. Its IUPAC name is ethyl (2E,5R)-5-(3,4-dimethoxyphenyl)-2-[[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (2E,5R)-5-(3,4-dimethoxyphenyl)-2-[[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID126165083
Molecular FormulaC38H36N4O7S
Molecular Weight692.79 g/mol
Exact Mass692.23
IUPAC Nameethyl (2E,5R)-5-(3,4-dimethoxyphenyl)-2-[[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-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/c3cn(CC(=O)N4CCOCC4)c4ccccc34)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1
InChIInChI=1S/C38H36N4O7S/c1-4-49-37(45)33-34(24-10-6-5-7-11-24)39-38-42(35(33)25-14-15-29(46-2)30(20-25)47-3)36(44)31(50-38)21-26-22-41(28-13-9-8-12-27(26)28)23-32(43)40-16-18-48-19-17-40/h5-15,20-22,35H,4,16-19,23H2,1-3H3/b31-21+/t35-/m1/s1
InChIKeyXZEBUTZRBAISKP-ZZXMARCTSA-N
XLogP3.77
TPSA113.59 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.79
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze ethyl (2E,5R)-5-(3,4-dimethoxyphenyl)-2-[[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-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 (2E,5R)-5-(4-methoxyphenyl)-2-[[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126175195
ethyl (2E,5R)-5-(3-methoxyphenyl)-3-oxo-2-[[1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]methylidene]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126169681
ethyl (2E,5R)-5-(2-bromo-4,5-dimethoxyphenyl)-7-methyl-2-[[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126171476
ethyl (2E)-2-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-5-(3,4-dimethoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21207797
ethyl (2E,5R)-5-(2-methoxynaphthalen-1-yl)-7-methyl-2-[[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126175891
ethyl (2E)-2-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-5-(3,4-dimethoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21207796
ethyl (2Z,5S)-5-(2,5-dimethoxyphenyl)-2-[[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126177955
ethyl (2E,5R)-2-[[1-(2-ethoxy-2-oxoethyl)indol-3-yl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124545554
ethyl (2Z,5S)-5-(4-methoxyphenyl)-3-oxo-7-phenyl-2-[(1-prop-2-enylindol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2722461
ethyl (2E,5S)-5-(3,4-dimethoxyphenyl)-7-methyl-2-[(1-methylindol-3-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 39427385
ethyl (2E)-5-(3,4-dimethoxyphenyl)-7-methyl-2-[(1-methylindol-3-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21167273
ethyl (5S)-5-(3,4-dimethoxyphenyl)-2-[(6-methyl-1,3-benzodioxol-5-yl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129441952

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,5R)-5-(3,4-dimethoxyphenyl)-2-[[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (2E,5R)-5-(3,4-dimethoxyphenyl)-2-[[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126165083) is ethyl (2E,5R)-5-(3,4-dimethoxyphenyl)-2-[[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (2E,5R)-5-(3,4-dimethoxyphenyl)-2-[[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (2E,5R)-5-(3,4-dimethoxyphenyl)-2-[[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-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/c3cn(CC(=O)N4CCOCC4)c4ccccc34)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1.
What is the InChIKey of ethyl (2E,5R)-5-(3,4-dimethoxyphenyl)-2-[[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is XZEBUTZRBAISKP-ZZXMARCTSA-N. The full InChI is InChI=1S/C38H36N4O7S/c1-4-49-37(45)33-34(24-10-6-5-7-11-24)39-38-42(35(33)25-14-15-29(46-2)30(20-25)47-3)36(44)31(50-38)21-26-22-41(28-13-9-8-12-27(26)28)23-32(43)40-16-18-48-19-17-40/h5-15,20-22,35H,4,16-19,23H2,1-3H3/b31-21+/t35-/m1/s1.
What are the key properties of ethyl (2E,5R)-5-(3,4-dimethoxyphenyl)-2-[[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl (2E,5R)-5-(3,4-dimethoxyphenyl)-2-[[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 692.79 g/mol, XLogP of 3.77, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,5R)-5-(3,4-dimethoxyphenyl)-2-[[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126165083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).