ethyl (2E,5R)-7-methyl-2-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C34H28N2O4S — CID 98050050

IUPACethyl (2E,5R)-7-methyl-2-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4cccc5ccccc45)cc3)c(=O)n2[C@@H]1c1ccccc1
InChIInChI=1S/C34H28N2O4S/c1-3-39-33(38)30-22(2)35-34-36(31(30)25-11-5-4-6-12-25)32(37)29(41-34)20-23-16-18-27(19-17-23)40-21-26-14-9-13-24-10-7-8-15-28(24)26/h4-20,31H,3,21H2,1-2H3/b29-20+/t31-/m1/s1
InChIKeyXCCZCOGBZLDTKR-CXABMRDKSA-N
MW560.68 g/mol
LogP5.53
Rot. Bonds7

About ethyl (2E,5R)-7-methyl-2-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E,5R)-7-methyl-2-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98050050) has the molecular formula C34H28N2O4S and a molecular weight of 560.68 g/mol. Its IUPAC name is ethyl (2E,5R)-7-methyl-2-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (2E,5R)-7-methyl-2-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID98050050
Molecular FormulaC34H28N2O4S
Molecular Weight560.68 g/mol
Exact Mass560.18
IUPAC Nameethyl (2E,5R)-7-methyl-2-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4cccc5ccccc45)cc3)c(=O)n2[C@@H]1c1ccccc1
InChIInChI=1S/C34H28N2O4S/c1-3-39-33(38)30-22(2)35-34-36(31(30)25-11-5-4-6-12-25)32(37)29(41-34)20-23-16-18-27(19-17-23)40-21-26-14-9-13-24-10-7-8-15-28(24)26/h4-20,31H,3,21H2,1-2H3/b29-20+/t31-/m1/s1
InChIKeyXCCZCOGBZLDTKR-CXABMRDKSA-N
XLogP5.53
TPSA69.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.68
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl (2E,5R)-7-methyl-2-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (2Z,5S)-5-(4-bromophenyl)-7-methyl-2-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126003471
ethyl (2Z)-7-methyl-5-(4-methylsulfanylphenyl)-2-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 6081302
ethyl 5-(1,3-benzodioxol-5-yl)-7-methyl-2-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3117855
(5S)-6-acetyl-5-(4-methoxyphenyl)-7-methyl-2-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one
CID 129444977
ethyl (2E,5S)-2-[[4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-7-methyl-5-naphthalen-1-yl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126088833
ethyl (2E,5S)-2-[(4-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2140268
ethyl 5-(4-methoxyphenyl)-7-methyl-2-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3385310
ethyl 2-[[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3795677
ethyl (2Z,5R)-2-[[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98087111
ethyl (2E)-2-benzylidene-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5334088
ethyl (2Z)-2-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-5-(3-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21206735
ethyl (2Z,5S)-2-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98071186

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,5R)-7-methyl-2-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (2E,5R)-7-methyl-2-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98050050) is ethyl (2E,5R)-7-methyl-2-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (2E,5R)-7-methyl-2-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (2E,5R)-7-methyl-2-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4cccc5ccccc45)cc3)c(=O)n2[C@@H]1c1ccccc1.
What is the InChIKey of ethyl (2E,5R)-7-methyl-2-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is XCCZCOGBZLDTKR-CXABMRDKSA-N. The full InChI is InChI=1S/C34H28N2O4S/c1-3-39-33(38)30-22(2)35-34-36(31(30)25-11-5-4-6-12-25)32(37)29(41-34)20-23-16-18-27(19-17-23)40-21-26-14-9-13-24-10-7-8-15-28(24)26/h4-20,31H,3,21H2,1-2H3/b29-20+/t31-/m1/s1.
What are the key properties of ethyl (2E,5R)-7-methyl-2-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl (2E,5R)-7-methyl-2-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 560.68 g/mol, XLogP of 5.53, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,5R)-7-methyl-2-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98050050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).