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

C36H32N2O5S — CID 126036109

IUPACmethyl (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
SMILESCCOc1cc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)ccc1OCc1cccc2ccccc12
InChIInChI=1S/C36H32N2O5S/c1-4-28-32(35(40)41-3)33(25-13-7-6-8-14-25)38-34(39)31(44-36(38)37-28)21-23-18-19-29(30(20-23)42-5-2)43-22-26-16-11-15-24-12-9-10-17-27(24)26/h6-21,33H,4-5,22H2,1-3H3/b31-21-/t33-/m1/s1
InChIKeyAEQRSSWBLQQLQG-AZJUONQGSA-N
MW604.73 g/mol
LogP5.93
Rot. Bonds9

About 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

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 (PubChem CID 126036109) has the molecular formula C36H32N2O5S and a molecular weight of 604.73 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID126036109
Molecular FormulaC36H32N2O5S
Molecular Weight604.73 g/mol
Exact Mass604.20
IUPAC Namemethyl (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
SMILESCCOc1cc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)ccc1OCc1cccc2ccccc12
InChIInChI=1S/C36H32N2O5S/c1-4-28-32(35(40)41-3)33(25-13-7-6-8-14-25)38-34(39)31(44-36(38)37-28)21-23-18-19-29(30(20-23)42-5-2)43-22-26-16-11-15-24-12-9-10-17-27(24)26/h6-21,33H,4-5,22H2,1-3H3/b31-21-/t33-/m1/s1
InChIKeyAEQRSSWBLQQLQG-AZJUONQGSA-N
XLogP5.93
TPSA79.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.73
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

methyl (2Z,5R)-7-ethyl-2-[[4-(naphthalen-1-ylmethoxy)-3-prop-2-enylphenyl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126044011
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 (2Z,5S)-2-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126048169
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 (2Z,5S)-2-[[5-bromo-2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126041340
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 (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,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
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
methyl (2Z,5R)-2-[[4-[(2-chlorophenyl)methoxy]-3-prop-2-enylphenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126045528

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOc1cc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)ccc1OCc1cccc2ccccc12.
What is the InChIKey of 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?
The InChIKey is AEQRSSWBLQQLQG-AZJUONQGSA-N. The full InChI is InChI=1S/C36H32N2O5S/c1-4-28-32(35(40)41-3)33(25-13-7-6-8-14-25)38-34(39)31(44-36(38)37-28)21-23-18-19-29(30(20-23)42-5-2)43-22-26-16-11-15-24-12-9-10-17-27(24)26/h6-21,33H,4-5,22H2,1-3H3/b31-21-/t33-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 604.73 g/mol, XLogP of 5.93, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 126036109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).