ethyl (2E,5R)-2-[[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]methylidene]-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C35H33N3O7S — CID 124600561

IUPACethyl (2E,5R)-2-[[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]methylidene]-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccccc4C#N)c(OCC)c3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC
InChIInChI=1S/C35H33N3O7S/c1-6-43-29-16-22(12-14-28(29)45-20-24-11-9-8-10-23(24)19-36)17-30-33(39)38-32(26-18-25(41-4)13-15-27(26)42-5)31(34(40)44-7-2)21(3)37-35(38)46-30/h8-18,32H,6-7,20H2,1-5H3/b30-17+/t32-/m1/s1
InChIKeyGHXHOPAWSUIKGH-XDYZZPCYSA-N
MW639.73 g/mol
LogP4.66
Rot. Bonds11

About ethyl (2E,5R)-2-[[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]methylidene]-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E,5R)-2-[[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]methylidene]-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124600561) has the molecular formula C35H33N3O7S and a molecular weight of 639.73 g/mol. Its IUPAC name is ethyl (2E,5R)-2-[[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]methylidene]-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (2E,5R)-2-[[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]methylidene]-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID124600561
Molecular FormulaC35H33N3O7S
Molecular Weight639.73 g/mol
Exact Mass639.20
IUPAC Nameethyl (2E,5R)-2-[[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]methylidene]-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccccc4C#N)c(OCC)c3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC
InChIInChI=1S/C35H33N3O7S/c1-6-43-29-16-22(12-14-28(29)45-20-24-11-9-8-10-23(24)19-36)17-30-33(39)38-32(26-18-25(41-4)13-15-27(26)42-5)31(34(40)44-7-2)21(3)37-35(38)46-30/h8-18,32H,6-7,20H2,1-5H3/b30-17+/t32-/m1/s1
InChIKeyGHXHOPAWSUIKGH-XDYZZPCYSA-N
XLogP4.66
TPSA121.37 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.73
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze ethyl (2E,5R)-2-[[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]methylidene]-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate with MolForge

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Related Compounds

ethyl (2E,5S)-2-[[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]methylidene]-5-(3-ethoxy-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124598455
ethyl (2Z,5S)-5-(2,5-dimethoxyphenyl)-2-[(3-ethoxy-4-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124543329
ethyl (2Z,5S)-2-[[4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-5-(3,4-diethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98093581
ethyl (2E,5R)-2-[[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124603052
ethyl (2E,5S)-5-(5-chloro-2-methoxyphenyl)-2-[[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126046735
ethyl 2-[(4-ethoxy-3-methoxyphenyl)methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 23740023
propan-2-yl 5-(2-chlorophenyl)-2-[[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3906937
ethyl (2Z,5R)-5-(2,5-dimethoxyphenyl)-2-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124543313
ethyl (2E,5R)-2-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124646929
ethyl (5S)-5-(2,5-dimethoxyphenyl)-2-[(4-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 1043187
ethyl (5R)-5-(2,5-dimethoxyphenyl)-2-[(4-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 1043188
ethyl (2Z,5R)-5-(2,5-dimethoxyphenyl)-2-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124600787

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,5R)-2-[[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]methylidene]-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (2E,5R)-2-[[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]methylidene]-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124600561) is ethyl (2E,5R)-2-[[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]methylidene]-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (2E,5R)-2-[[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]methylidene]-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (2E,5R)-2-[[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]methylidene]-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccccc4C#N)c(OCC)c3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC.
What is the InChIKey of ethyl (2E,5R)-2-[[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]methylidene]-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is GHXHOPAWSUIKGH-XDYZZPCYSA-N. The full InChI is InChI=1S/C35H33N3O7S/c1-6-43-29-16-22(12-14-28(29)45-20-24-11-9-8-10-23(24)19-36)17-30-33(39)38-32(26-18-25(41-4)13-15-27(26)42-5)31(34(40)44-7-2)21(3)37-35(38)46-30/h8-18,32H,6-7,20H2,1-5H3/b30-17+/t32-/m1/s1.
What are the key properties of ethyl (2E,5R)-2-[[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]methylidene]-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl (2E,5R)-2-[[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]methylidene]-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 639.73 g/mol, XLogP of 4.66, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,5R)-2-[[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]methylidene]-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124600561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).