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

C35H34N2O7S — CID 126044830

IUPACmethyl (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
SMILESCCOC(=O)c1ccc(COc2ccc(/C=c3/sc4n(c3=O)[C@H](c3ccccc3)C(C(=O)OC)=C(CC)N=4)cc2OCC)cc1
InChIInChI=1S/C35H34N2O7S/c1-5-26-30(34(40)41-4)31(24-11-9-8-10-12-24)37-32(38)29(45-35(37)36-26)20-23-15-18-27(28(19-23)42-6-2)44-21-22-13-16-25(17-14-22)33(39)43-7-3/h8-20,31H,5-7,21H2,1-4H3/b29-20+/t31-/m1/s1
InChIKeyVFBDSLGPLDDGOG-CXABMRDKSA-N
MW626.73 g/mol
LogP4.95
Rot. Bonds11

About 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

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 (PubChem CID 126044830) has the molecular formula C35H34N2O7S and a molecular weight of 626.73 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID126044830
Molecular FormulaC35H34N2O7S
Molecular Weight626.73 g/mol
Exact Mass626.21
IUPAC Namemethyl (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
SMILESCCOC(=O)c1ccc(COc2ccc(/C=c3/sc4n(c3=O)[C@H](c3ccccc3)C(C(=O)OC)=C(CC)N=4)cc2OCC)cc1
InChIInChI=1S/C35H34N2O7S/c1-5-26-30(34(40)41-4)31(24-11-9-8-10-12-24)37-32(38)29(45-35(37)36-26)20-23-15-18-27(28(19-23)42-6-2)44-21-22-13-16-25(17-14-22)33(39)43-7-3/h8-20,31H,5-7,21H2,1-4H3/b29-20+/t31-/m1/s1
InChIKeyVFBDSLGPLDDGOG-CXABMRDKSA-N
XLogP4.95
TPSA105.42 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.73
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

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
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-[[5-chloro-2-[(4-ethoxycarbonylphenyl)methoxy]phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126042774
methyl (2E,5R)-2-[[2-[(4-ethoxycarbonylphenyl)methoxy]naphthalen-1-yl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126036726
methyl 2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5031470
methyl (2Z,5R)-2-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-ethoxyphenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126049472
ethyl (2E,5S)-2-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2258088
methyl (2Z,5R)-2-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126036109
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,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
ethyl (2Z,5S)-2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2256763

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)c1ccc(COc2ccc(/C=c3/sc4n(c3=O)[C@H](c3ccccc3)C(C(=O)OC)=C(CC)N=4)cc2OCC)cc1.
What is the InChIKey of 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?
The InChIKey is VFBDSLGPLDDGOG-CXABMRDKSA-N. The full InChI is InChI=1S/C35H34N2O7S/c1-5-26-30(34(40)41-4)31(24-11-9-8-10-12-24)37-32(38)29(45-35(37)36-26)20-23-15-18-27(28(19-23)42-6-2)44-21-22-13-16-25(17-14-22)33(39)43-7-3/h8-20,31H,5-7,21H2,1-4H3/b29-20+/t31-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 626.73 g/mol, XLogP of 4.95, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 126044830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).