ethyl (2E,5S)-2-[[2-(2-ethoxy-2-oxoethoxy)naphthalen-1-yl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C35H36N2O8S — CID 126044710

IUPACethyl (2E,5S)-2-[[2-(2-ethoxy-2-oxoethoxy)naphthalen-1-yl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)COc1ccc2ccccc2c1/C=c1/sc2n(c1=O)[C@@H](c1ccc(OC(C)C)c(OC)c1)C(C(=O)OCC)=C(C)N=2
InChIInChI=1S/C35H36N2O8S/c1-7-42-30(38)19-44-26-15-13-22-11-9-10-12-24(22)25(26)18-29-33(39)37-32(23-14-16-27(45-20(3)4)28(17-23)41-6)31(34(40)43-8-2)21(5)36-35(37)46-29/h9-18,20,32H,7-8,19H2,1-6H3/b29-18+/t32-/m0/s1
InChIKeyOYZSZPAAICVFSP-DJPQNNMESA-N
MW644.75 g/mol
LogP4.69
Rot. Bonds11

About ethyl (2E,5S)-2-[[2-(2-ethoxy-2-oxoethoxy)naphthalen-1-yl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E,5S)-2-[[2-(2-ethoxy-2-oxoethoxy)naphthalen-1-yl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126044710) has the molecular formula C35H36N2O8S and a molecular weight of 644.75 g/mol. Its IUPAC name is ethyl (2E,5S)-2-[[2-(2-ethoxy-2-oxoethoxy)naphthalen-1-yl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (2E,5S)-2-[[2-(2-ethoxy-2-oxoethoxy)naphthalen-1-yl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID126044710
Molecular FormulaC35H36N2O8S
Molecular Weight644.75 g/mol
Exact Mass644.22
IUPAC Nameethyl (2E,5S)-2-[[2-(2-ethoxy-2-oxoethoxy)naphthalen-1-yl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)COc1ccc2ccccc2c1/C=c1/sc2n(c1=O)[C@@H](c1ccc(OC(C)C)c(OC)c1)C(C(=O)OCC)=C(C)N=2
InChIInChI=1S/C35H36N2O8S/c1-7-42-30(38)19-44-26-15-13-22-11-9-10-12-24(22)25(26)18-29-33(39)37-32(23-14-16-27(45-20(3)4)28(17-23)41-6)31(34(40)43-8-2)21(5)36-35(37)46-29/h9-18,20,32H,7-8,19H2,1-6H3/b29-18+/t32-/m0/s1
InChIKeyOYZSZPAAICVFSP-DJPQNNMESA-N
XLogP4.69
TPSA114.65 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.75
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze ethyl (2E,5S)-2-[[2-(2-ethoxy-2-oxoethoxy)naphthalen-1-yl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-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)-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-2-[(2-propan-2-yloxynaphthalen-1-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126043977
ethyl (2Z,5R)-2-[[4-(2-ethoxy-2-oxoethoxy)-3-methoxyphenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126038606
ethyl (2E,5S)-2-[[2-[(4-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126043277
ethyl (2E,5S)-2-[[2-[(3,4-dichlorophenyl)methoxy]naphthalen-1-yl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126039812
ethyl (2Z,5R)-2-(anthracen-9-ylmethylidene)-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2258784
ethyl (2Z,5S)-2-[[2-bromo-4-(2-ethoxy-2-oxoethoxy)-5-methoxyphenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126041424
ethyl (2Z,5S)-2-[[4-(2-ethoxy-2-oxoethoxy)-3-iodophenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126038906
ethyl (2E,5R)-5-(2-bromo-4-ethoxy-5-methoxyphenyl)-2-[[2-(2-ethoxy-2-oxoethoxy)naphthalen-1-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126097038
ethyl (2Z,5R)-2-[(4-methoxynaphthalen-1-yl)methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124555466
ethyl (2E)-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-2-[(2-propan-2-yloxynaphthalen-1-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 22307168
ethyl (2Z,5R)-2-[[3-bromo-5-ethoxy-4-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126040889
ethyl 2-[(4-ethoxynaphthalen-1-yl)methylidene]-5-[4-(2-ethoxy-2-oxoethoxy)-3-methoxyphenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 4116512

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,5S)-2-[[2-(2-ethoxy-2-oxoethoxy)naphthalen-1-yl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (2E,5S)-2-[[2-(2-ethoxy-2-oxoethoxy)naphthalen-1-yl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126044710) is ethyl (2E,5S)-2-[[2-(2-ethoxy-2-oxoethoxy)naphthalen-1-yl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (2E,5S)-2-[[2-(2-ethoxy-2-oxoethoxy)naphthalen-1-yl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (2E,5S)-2-[[2-(2-ethoxy-2-oxoethoxy)naphthalen-1-yl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)COc1ccc2ccccc2c1/C=c1/sc2n(c1=O)[C@@H](c1ccc(OC(C)C)c(OC)c1)C(C(=O)OCC)=C(C)N=2.
What is the InChIKey of ethyl (2E,5S)-2-[[2-(2-ethoxy-2-oxoethoxy)naphthalen-1-yl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is OYZSZPAAICVFSP-DJPQNNMESA-N. The full InChI is InChI=1S/C35H36N2O8S/c1-7-42-30(38)19-44-26-15-13-22-11-9-10-12-24(22)25(26)18-29-33(39)37-32(23-14-16-27(45-20(3)4)28(17-23)41-6)31(34(40)43-8-2)21(5)36-35(37)46-29/h9-18,20,32H,7-8,19H2,1-6H3/b29-18+/t32-/m0/s1.
What are the key properties of ethyl (2E,5S)-2-[[2-(2-ethoxy-2-oxoethoxy)naphthalen-1-yl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl (2E,5S)-2-[[2-(2-ethoxy-2-oxoethoxy)naphthalen-1-yl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 644.75 g/mol, XLogP of 4.69, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,5S)-2-[[2-(2-ethoxy-2-oxoethoxy)naphthalen-1-yl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126044710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).