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

C32H36N2O8S — CID 126045083

IUPACpropan-2-yl (2E,5R)-2-[[3-ethoxy-4-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)COc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccc(OCC)cc2)C(C(=O)OC(C)C)=C(C)N=3)cc1OCC
InChIInChI=1S/C32H36N2O8S/c1-7-38-23-13-11-22(12-14-23)29-28(31(37)42-19(4)5)20(6)33-32-34(29)30(36)26(43-32)17-21-10-15-24(25(16-21)39-8-2)41-18-27(35)40-9-3/h10-17,19,29H,7-9,18H2,1-6H3/b26-17+/t29-/m1/s1
InChIKeyPXLKUVXYMNCOKK-RGDUZTMSSA-N
MW608.71 g/mol
LogP3.93
Rot. Bonds12

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

propan-2-yl (2E,5R)-2-[[3-ethoxy-4-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126045083) has the molecular formula C32H36N2O8S and a molecular weight of 608.71 g/mol. Its IUPAC name is propan-2-yl (2E,5R)-2-[[3-ethoxy-4-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (2E,5R)-2-[[3-ethoxy-4-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID126045083
Molecular FormulaC32H36N2O8S
Molecular Weight608.71 g/mol
Exact Mass608.22
IUPAC Namepropan-2-yl (2E,5R)-2-[[3-ethoxy-4-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)COc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccc(OCC)cc2)C(C(=O)OC(C)C)=C(C)N=3)cc1OCC
InChIInChI=1S/C32H36N2O8S/c1-7-38-23-13-11-22(12-14-23)29-28(31(37)42-19(4)5)20(6)33-32-34(29)30(36)26(43-32)17-21-10-15-24(25(16-21)39-8-2)41-18-27(35)40-9-3/h10-17,19,29H,7-9,18H2,1-6H3/b26-17+/t29-/m1/s1
InChIKeyPXLKUVXYMNCOKK-RGDUZTMSSA-N
XLogP3.93
TPSA114.65 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.71
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Related Compounds

propan-2-yl (2E,5S)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 27283413
ethyl (2Z,5R)-2-[[3-ethoxy-4-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124545451
propan-2-yl (2E,5R)-2-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126052421
propan-2-yl (2E,5S)-2-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126052422
propan-2-yl (2E,5S)-5-(4-ethoxyphenyl)-2-[[3-methoxy-4-[(2,4,6-trimethylphenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126048599
propan-2-yl (2Z,5R)-2-[(3-chloro-4-methoxyphenyl)methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126024241
propan-2-yl 2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5-(4-pentoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3513884
ethyl (2Z)-2-[(3-ethoxy-4-methoxyphenyl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 6521567
propan-2-yl (2Z)-5-(4-butoxyphenyl)-2-[(3,4-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 6168177
propan-2-yl (2E,5S)-2-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126045299
propan-2-yl (2E,5R)-2-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126048182
4-[(E)-[(5R)-5-(4-ethoxyphenyl)-7-methyl-3-oxo-6-propan-2-yloxycarbonyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]benzoic acid
CID 126057149

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2E,5R)-2-[[3-ethoxy-4-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of propan-2-yl (2E,5R)-2-[[3-ethoxy-4-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126045083) is propan-2-yl (2E,5R)-2-[[3-ethoxy-4-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for propan-2-yl (2E,5R)-2-[[3-ethoxy-4-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for propan-2-yl (2E,5R)-2-[[3-ethoxy-4-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)COc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccc(OCC)cc2)C(C(=O)OC(C)C)=C(C)N=3)cc1OCC.
What is the InChIKey of propan-2-yl (2E,5R)-2-[[3-ethoxy-4-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is PXLKUVXYMNCOKK-RGDUZTMSSA-N. The full InChI is InChI=1S/C32H36N2O8S/c1-7-38-23-13-11-22(12-14-23)29-28(31(37)42-19(4)5)20(6)33-32-34(29)30(36)26(43-32)17-21-10-15-24(25(16-21)39-8-2)41-18-27(35)40-9-3/h10-17,19,29H,7-9,18H2,1-6H3/b26-17+/t29-/m1/s1.
What are the key properties of propan-2-yl (2E,5R)-2-[[3-ethoxy-4-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
propan-2-yl (2E,5R)-2-[[3-ethoxy-4-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 608.71 g/mol, XLogP of 3.93, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2E,5R)-2-[[3-ethoxy-4-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126045083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).