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

C34H33N3O7S2 — CID 126168273

IUPACethyl (2E,5R)-2-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(OCC(=O)N4CCOCC4)c(OCC)c3)c(=O)n2[C@H]1c1cccs1
InChIInChI=1S/C34H33N3O7S2/c1-3-42-25-19-22(12-13-24(25)44-21-28(38)36-14-16-41-17-15-36)20-27-32(39)37-31(26-11-8-18-45-26)29(33(40)43-4-2)30(35-34(37)46-27)23-9-6-5-7-10-23/h5-13,18-20,31H,3-4,14-17,21H2,1-2H3/b27-20+/t31-/m0/s1
InChIKeyYEIRRQRBPLCZEK-IWOMQAHVSA-N
MW659.79 g/mol
LogP3.63
Rot. Bonds10

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

ethyl (2E,5R)-2-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126168273) has the molecular formula C34H33N3O7S2 and a molecular weight of 659.79 g/mol. Its IUPAC name is ethyl (2E,5R)-2-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (2E,5R)-2-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID126168273
Molecular FormulaC34H33N3O7S2
Molecular Weight659.79 g/mol
Exact Mass659.18
IUPAC Nameethyl (2E,5R)-2-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(OCC(=O)N4CCOCC4)c(OCC)c3)c(=O)n2[C@H]1c1cccs1
InChIInChI=1S/C34H33N3O7S2/c1-3-42-25-19-22(12-13-24(25)44-21-28(38)36-14-16-41-17-15-36)20-27-32(39)37-31(26-11-8-18-45-26)29(33(40)43-4-2)30(35-34(37)46-27)23-9-6-5-7-10-23/h5-13,18-20,31H,3-4,14-17,21H2,1-2H3/b27-20+/t31-/m0/s1
InChIKeyYEIRRQRBPLCZEK-IWOMQAHVSA-N
XLogP3.63
TPSA108.66 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.79
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze ethyl (2E,5R)-2-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate with MolForge

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Related Compounds

ethyl (2Z,5R)-5-(5-bromo-2-methoxyphenyl)-2-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126173541
ethyl (2E)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 19574809
ethyl 2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 23768818
ethyl (2E,5S)-2-[[3-ethoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-5-(4-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126165850
ethyl (2E,5S)-2-[[3-ethoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126160134
ethyl (2E,5S)-2-[(4-methylphenyl)methylidene]-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2717588
ethyl (2Z,5R)-2-[(4-methylphenyl)methylidene]-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2717585
ethyl (2Z,5S)-2-[(4-methylphenyl)methylidene]-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2717587
ethyl (2E,5R)-2-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126175794
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
ethyl (2E,5R)-5-(1,3-benzodioxol-5-yl)-2-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126174366

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,5R)-2-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (2E,5R)-2-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126168273) is ethyl (2E,5R)-2-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (2E,5R)-2-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (2E,5R)-2-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(OCC(=O)N4CCOCC4)c(OCC)c3)c(=O)n2[C@H]1c1cccs1.
What is the InChIKey of ethyl (2E,5R)-2-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is YEIRRQRBPLCZEK-IWOMQAHVSA-N. The full InChI is InChI=1S/C34H33N3O7S2/c1-3-42-25-19-22(12-13-24(25)44-21-28(38)36-14-16-41-17-15-36)20-27-32(39)37-31(26-11-8-18-45-26)29(33(40)43-4-2)30(35-34(37)46-27)23-9-6-5-7-10-23/h5-13,18-20,31H,3-4,14-17,21H2,1-2H3/b27-20+/t31-/m0/s1.
What are the key properties of ethyl (2E,5R)-2-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl (2E,5R)-2-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 659.79 g/mol, XLogP of 3.63, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,5R)-2-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126168273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).