methyl (2Z,5R)-2-[[4-(2-ethoxy-2-oxoethoxy)-3-methoxyphenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C28H28N2O7S — CID 126041219

IUPACmethyl (2Z,5R)-2-[[4-(2-ethoxy-2-oxoethoxy)-3-methoxyphenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)COc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc1OC
InChIInChI=1S/C28H28N2O7S/c1-5-19-24(27(33)35-4)25(18-10-8-7-9-11-18)30-26(32)22(38-28(30)29-19)15-17-12-13-20(21(14-17)34-3)37-16-23(31)36-6-2/h7-15,25H,5-6,16H2,1-4H3/b22-15-/t25-/m1/s1
InChIKeyIHXGQJCIUWUIAV-BQKWAYIGSA-N
MW536.61 g/mol
LogP2.75
Rot. Bonds9

About methyl (2Z,5R)-2-[[4-(2-ethoxy-2-oxoethoxy)-3-methoxyphenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

methyl (2Z,5R)-2-[[4-(2-ethoxy-2-oxoethoxy)-3-methoxyphenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126041219) has the molecular formula C28H28N2O7S and a molecular weight of 536.61 g/mol. Its IUPAC name is methyl (2Z,5R)-2-[[4-(2-ethoxy-2-oxoethoxy)-3-methoxyphenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl (2Z,5R)-2-[[4-(2-ethoxy-2-oxoethoxy)-3-methoxyphenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID126041219
Molecular FormulaC28H28N2O7S
Molecular Weight536.61 g/mol
Exact Mass536.16
IUPAC Namemethyl (2Z,5R)-2-[[4-(2-ethoxy-2-oxoethoxy)-3-methoxyphenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)COc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc1OC
InChIInChI=1S/C28H28N2O7S/c1-5-19-24(27(33)35-4)25(18-10-8-7-9-11-18)30-26(32)22(38-28(30)29-19)15-17-12-13-20(21(14-17)34-3)37-16-23(31)36-6-2/h7-15,25H,5-6,16H2,1-4H3/b22-15-/t25-/m1/s1
InChIKeyIHXGQJCIUWUIAV-BQKWAYIGSA-N
XLogP2.75
TPSA105.42 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.61
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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

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Related Compounds

2-[2-ethoxy-4-[(Z)-[(5R)-7-ethyl-6-methoxycarbonyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid
CID 126048789
methyl (2E,5R)-2-[[3-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126040449
methyl (2Z,5S)-2-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126042802
methyl (2Z,5S)-2-[(3-bromo-4-methoxyphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126042947
methyl (2Z,5S)-2-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126039458
methyl (2E,5R)-2-[[3-ethoxy-4-[(4-ethoxycarbonylphenyl)methoxy]phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126044830
methyl (2Z,5R)-2-[[4-(cyanomethoxy)-3-ethoxyphenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126044472
methyl (2Z,5S)-2-[[4-[(2R)-butan-2-yl]oxy-3-ethoxyphenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126045860
methyl (2Z,5S)-7-ethyl-2-[(4-methoxy-3-nitrophenyl)methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126041035
2-[2-bromo-4-[(Z)-[(5S)-7-ethyl-6-methoxycarbonyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-6-methoxyphenoxy]acetic acid
CID 126041316
ethyl (2E)-2-[[4-(2-ethoxy-2-oxoethoxy)-3-methoxyphenyl]methylidene]-5-(4-fluorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 6017744
methyl (2Z,5S)-2-[[3,5-diiodo-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126050098

Frequently Asked Questions

What is the IUPAC name of methyl (2Z,5R)-2-[[4-(2-ethoxy-2-oxoethoxy)-3-methoxyphenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of methyl (2Z,5R)-2-[[4-(2-ethoxy-2-oxoethoxy)-3-methoxyphenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126041219) is methyl (2Z,5R)-2-[[4-(2-ethoxy-2-oxoethoxy)-3-methoxyphenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl (2Z,5R)-2-[[4-(2-ethoxy-2-oxoethoxy)-3-methoxyphenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for methyl (2Z,5R)-2-[[4-(2-ethoxy-2-oxoethoxy)-3-methoxyphenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)COc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc1OC.
What is the InChIKey of methyl (2Z,5R)-2-[[4-(2-ethoxy-2-oxoethoxy)-3-methoxyphenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is IHXGQJCIUWUIAV-BQKWAYIGSA-N. The full InChI is InChI=1S/C28H28N2O7S/c1-5-19-24(27(33)35-4)25(18-10-8-7-9-11-18)30-26(32)22(38-28(30)29-19)15-17-12-13-20(21(14-17)34-3)37-16-23(31)36-6-2/h7-15,25H,5-6,16H2,1-4H3/b22-15-/t25-/m1/s1.
What are the key properties of methyl (2Z,5R)-2-[[4-(2-ethoxy-2-oxoethoxy)-3-methoxyphenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
methyl (2Z,5R)-2-[[4-(2-ethoxy-2-oxoethoxy)-3-methoxyphenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 536.61 g/mol, XLogP of 2.75, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z,5R)-2-[[4-(2-ethoxy-2-oxoethoxy)-3-methoxyphenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126041219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).