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

C37H34N4O6S — CID 126175195

IUPACethyl (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
SMILESCCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cn(CC(=O)N4CCOCC4)c4ccccc34)c(=O)n2[C@@H]1c1ccc(OC)cc1
InChIInChI=1S/C37H34N4O6S/c1-3-47-36(44)32-33(24-9-5-4-6-10-24)38-37-41(34(32)25-13-15-27(45-2)16-14-25)35(43)30(48-37)21-26-22-40(29-12-8-7-11-28(26)29)23-31(42)39-17-19-46-20-18-39/h4-16,21-22,34H,3,17-20,23H2,1-2H3/b30-21+/t34-/m1/s1
InChIKeyNPNKINWYKFTJLA-FMSLYGATSA-N
MW662.77 g/mol
LogP3.76
Rot. Bonds8

About 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

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 (PubChem CID 126175195) has the molecular formula C37H34N4O6S and a molecular weight of 662.77 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID126175195
Molecular FormulaC37H34N4O6S
Molecular Weight662.77 g/mol
Exact Mass662.22
IUPAC Nameethyl (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
SMILESCCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cn(CC(=O)N4CCOCC4)c4ccccc34)c(=O)n2[C@@H]1c1ccc(OC)cc1
InChIInChI=1S/C37H34N4O6S/c1-3-47-36(44)32-33(24-9-5-4-6-10-24)38-37-41(34(32)25-13-15-27(45-2)16-14-25)35(43)30(48-37)21-26-22-40(29-12-8-7-11-28(26)29)23-31(42)39-17-19-46-20-18-39/h4-16,21-22,34H,3,17-20,23H2,1-2H3/b30-21+/t34-/m1/s1
InChIKeyNPNKINWYKFTJLA-FMSLYGATSA-N
XLogP3.76
TPSA104.36 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500662.77
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

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
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 (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,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 (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)-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 (2Z)-2-[(1-ethylindol-3-yl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 6511176
ethyl (2Z)-2-[(1-benzylindol-3-yl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 6068211
ethyl (2Z,5R)-2-[(4-methoxyphenyl)methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2720827
(2Z,5S)-5-(4-chlorophenyl)-N,N-diethyl-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-carboxamide
CID 126172125
ethyl (2E,5S)-5-(4-fluorophenyl)-2-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126177210
ethyl (2E,5R)-5-(4-fluorophenyl)-2-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126177207

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3cn(CC(=O)N4CCOCC4)c4ccccc34)c(=O)n2[C@@H]1c1ccc(OC)cc1.
What is the InChIKey of 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?
The InChIKey is NPNKINWYKFTJLA-FMSLYGATSA-N. The full InChI is InChI=1S/C37H34N4O6S/c1-3-47-36(44)32-33(24-9-5-4-6-10-24)38-37-41(34(32)25-13-15-27(45-2)16-14-25)35(43)30(48-37)21-26-22-40(29-12-8-7-11-28(26)29)23-31(42)39-17-19-46-20-18-39/h4-16,21-22,34H,3,17-20,23H2,1-2H3/b30-21+/t34-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 662.77 g/mol, XLogP of 3.76, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 126175195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).