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

C35H29BrN2O5S — CID 126088508

IUPACethyl (2E,5S)-5-(3-bromo-4-methoxyphenyl)-7-methyl-2-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OCc3cccc4ccccc34)c(=O)n2[C@H]1c1ccc(OC)c(Br)c1
InChIInChI=1S/C35H29BrN2O5S/c1-4-42-34(40)31-21(2)37-35-38(32(31)24-16-17-29(41-3)27(36)18-24)33(39)30(44-35)19-23-11-6-8-15-28(23)43-20-25-13-9-12-22-10-5-7-14-26(22)25/h5-19,32H,4,20H2,1-3H3/b30-19+/t32-/m0/s1
InChIKeyRFCXCJILEMDBGO-SAGCDJCOSA-N
MW669.60 g/mol
LogP6.30
Rot. Bonds8

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

ethyl (2E,5S)-5-(3-bromo-4-methoxyphenyl)-7-methyl-2-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126088508) has the molecular formula C35H29BrN2O5S and a molecular weight of 669.60 g/mol. Its IUPAC name is ethyl (2E,5S)-5-(3-bromo-4-methoxyphenyl)-7-methyl-2-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (2E,5S)-5-(3-bromo-4-methoxyphenyl)-7-methyl-2-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID126088508
Molecular FormulaC35H29BrN2O5S
Molecular Weight669.60 g/mol
Exact Mass668.10
IUPAC Nameethyl (2E,5S)-5-(3-bromo-4-methoxyphenyl)-7-methyl-2-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OCc3cccc4ccccc34)c(=O)n2[C@H]1c1ccc(OC)c(Br)c1
InChIInChI=1S/C35H29BrN2O5S/c1-4-42-34(40)31-21(2)37-35-38(32(31)24-16-17-29(41-3)27(36)18-24)33(39)30(44-35)19-23-11-6-8-15-28(23)43-20-25-13-9-12-22-10-5-7-14-26(22)25/h5-19,32H,4,20H2,1-3H3/b30-19+/t32-/m0/s1
InChIKeyRFCXCJILEMDBGO-SAGCDJCOSA-N
XLogP6.30
TPSA79.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.60
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Related Compounds

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 (2E,5S)-5-(3-bromo-4-methoxyphenyl)-2-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126095517
ethyl (2E,5R)-5-(3-bromo-4-methoxyphenyl)-7-methyl-2-[[3-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126084340
ethyl (2E,5S)-2-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-5-(3-bromo-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126092715
ethyl (2Z,5R)-2-[[5-bromo-2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126052962
ethyl (2E,5S)-5-(3-bromo-4-methoxyphenyl)-2-[[5-chloro-2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126085641
ethyl (2E)-5-(3,4-dimethoxyphenyl)-2-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5286823
ethyl (2E,5S)-5-(3-bromo-4-methoxyphenyl)-2-[(2-chlorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98219947
ethyl (2E,5R)-2-[[3-bromo-5-chloro-2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126047701
ethyl (5R)-5-(3,4-dimethoxyphenyl)-7-methyl-2-(naphthalen-1-ylmethylidene)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129444867
ethyl (2E,5R)-2-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-5-(3-bromo-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124597301
ethyl (2E,5S)-5-(3-bromo-4-methoxyphenyl)-2-[[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126090455

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,5S)-5-(3-bromo-4-methoxyphenyl)-7-methyl-2-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (2E,5S)-5-(3-bromo-4-methoxyphenyl)-7-methyl-2-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126088508) is ethyl (2E,5S)-5-(3-bromo-4-methoxyphenyl)-7-methyl-2-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (2E,5S)-5-(3-bromo-4-methoxyphenyl)-7-methyl-2-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (2E,5S)-5-(3-bromo-4-methoxyphenyl)-7-methyl-2-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OCc3cccc4ccccc34)c(=O)n2[C@H]1c1ccc(OC)c(Br)c1.
What is the InChIKey of ethyl (2E,5S)-5-(3-bromo-4-methoxyphenyl)-7-methyl-2-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is RFCXCJILEMDBGO-SAGCDJCOSA-N. The full InChI is InChI=1S/C35H29BrN2O5S/c1-4-42-34(40)31-21(2)37-35-38(32(31)24-16-17-29(41-3)27(36)18-24)33(39)30(44-35)19-23-11-6-8-15-28(23)43-20-25-13-9-12-22-10-5-7-14-26(22)25/h5-19,32H,4,20H2,1-3H3/b30-19+/t32-/m0/s1.
What are the key properties of ethyl (2E,5S)-5-(3-bromo-4-methoxyphenyl)-7-methyl-2-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl (2E,5S)-5-(3-bromo-4-methoxyphenyl)-7-methyl-2-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 669.60 g/mol, XLogP of 6.30, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,5S)-5-(3-bromo-4-methoxyphenyl)-7-methyl-2-[[2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126088508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).