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

C35H38N4O7S — CID 126177955

IUPACethyl (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
SMILESCCCC1=C(C(=O)OCC)[C@H](c2cc(OC)ccc2OC)n2c(s/c(=C\c3cn(CC(=O)N4CCOCC4)c4ccccc34)c2=O)=N1
InChIInChI=1S/C35H38N4O7S/c1-5-9-26-31(34(42)46-6-2)32(25-19-23(43-3)12-13-28(25)44-4)39-33(41)29(47-35(39)36-26)18-22-20-38(27-11-8-7-10-24(22)27)21-30(40)37-14-16-45-17-15-37/h7-8,10-13,18-20,32H,5-6,9,14-17,21H2,1-4H3/b29-18-/t32-/m0/s1
InChIKeyDWMDSNYKQSRPCA-NXYYLBPMSA-N
MW658.78 g/mol
LogP3.41
Rot. Bonds10

About 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

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 (PubChem CID 126177955) has the molecular formula C35H38N4O7S and a molecular weight of 658.78 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID126177955
Molecular FormulaC35H38N4O7S
Molecular Weight658.78 g/mol
Exact Mass658.25
IUPAC Nameethyl (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
SMILESCCCC1=C(C(=O)OCC)[C@H](c2cc(OC)ccc2OC)n2c(s/c(=C\c3cn(CC(=O)N4CCOCC4)c4ccccc34)c2=O)=N1
InChIInChI=1S/C35H38N4O7S/c1-5-9-26-31(34(42)46-6-2)32(25-19-23(43-3)12-13-28(25)44-4)39-33(41)29(47-35(39)36-26)18-22-20-38(27-11-8-7-10-24(22)27)21-30(40)37-14-16-45-17-15-37/h7-8,10-13,18-20,32H,5-6,9,14-17,21H2,1-4H3/b29-18-/t32-/m0/s1
InChIKeyDWMDSNYKQSRPCA-NXYYLBPMSA-N
XLogP3.41
TPSA113.59 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.78
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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Related Compounds

ethyl (2Z,5S)-5-(2,5-dimethoxyphenyl)-2-[[1-[2-(4-fluoroanilino)-2-oxoethyl]indol-3-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124600910
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,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,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-(3,4-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,5S)-5-(5-chloro-2-methoxyphenyl)-2-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126042175
ethyl (2E,5R)-2-[[1-(2-anilino-2-oxoethyl)indol-3-yl]methylidene]-5-(5-chloro-2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126035979
ethyl (2Z,5S)-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-2-[(1-prop-2-enylindol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2293800
ethyl (2Z)-2-[(2-acetyloxyphenyl)methylidene]-5-(2,5-dimethoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 6111677
ethyl (2E,5S)-5-(5-bromo-2-methoxyphenyl)-2-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126046776
ethyl (2Z,5R)-5-(2,5-dimethoxyphenyl)-2-[(3-hydroxyphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 27255028
ethyl (2Z,5S)-5-(2,5-dimethoxyphenyl)-3-oxo-7-propyl-2-[(4-pyrrolidin-1-ylphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126060884

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCC1=C(C(=O)OCC)[C@H](c2cc(OC)ccc2OC)n2c(s/c(=C\c3cn(CC(=O)N4CCOCC4)c4ccccc34)c2=O)=N1.
What is the InChIKey of 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?
The InChIKey is DWMDSNYKQSRPCA-NXYYLBPMSA-N. The full InChI is InChI=1S/C35H38N4O7S/c1-5-9-26-31(34(42)46-6-2)32(25-19-23(43-3)12-13-28(25)44-4)39-33(41)29(47-35(39)36-26)18-22-20-38(27-11-8-7-10-24(22)27)21-30(40)37-14-16-45-17-15-37/h7-8,10-13,18-20,32H,5-6,9,14-17,21H2,1-4H3/b29-18-/t32-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 658.78 g/mol, XLogP of 3.41, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 126177955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).