ethyl (2E,5S)-5-(3-methoxyphenyl)-2-[[5-(4-methylpyrimidin-2-yl)sulfanylfuran-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C29H28N4O5S2 — CID 126279098

IUPACethyl (2E,5S)-5-(3-methoxyphenyl)-2-[[5-(4-methylpyrimidin-2-yl)sulfanylfuran-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCCC1=C(C(=O)OCC)[C@H](c2cccc(OC)c2)n2c(s/c(=C/c3ccc(Sc4nccc(C)n4)o3)c2=O)=N1
InChIInChI=1S/C29H28N4O5S2/c1-5-8-21-24(27(35)37-6-2)25(18-9-7-10-19(15-18)36-4)33-26(34)22(39-29(33)32-21)16-20-11-12-23(38-20)40-28-30-14-13-17(3)31-28/h7,9-16,25H,5-6,8H2,1-4H3/b22-16+/t25-/m0/s1
InChIKeyIHZMCCLPSNMBBZ-YHHBSCGTSA-N
MW576.70 g/mol
LogP4.43
Rot. Bonds9

About ethyl (2E,5S)-5-(3-methoxyphenyl)-2-[[5-(4-methylpyrimidin-2-yl)sulfanylfuran-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E,5S)-5-(3-methoxyphenyl)-2-[[5-(4-methylpyrimidin-2-yl)sulfanylfuran-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126279098) has the molecular formula C29H28N4O5S2 and a molecular weight of 576.70 g/mol. Its IUPAC name is ethyl (2E,5S)-5-(3-methoxyphenyl)-2-[[5-(4-methylpyrimidin-2-yl)sulfanylfuran-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (2E,5S)-5-(3-methoxyphenyl)-2-[[5-(4-methylpyrimidin-2-yl)sulfanylfuran-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID126279098
Molecular FormulaC29H28N4O5S2
Molecular Weight576.70 g/mol
Exact Mass576.15
IUPAC Nameethyl (2E,5S)-5-(3-methoxyphenyl)-2-[[5-(4-methylpyrimidin-2-yl)sulfanylfuran-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCCC1=C(C(=O)OCC)[C@H](c2cccc(OC)c2)n2c(s/c(=C/c3ccc(Sc4nccc(C)n4)o3)c2=O)=N1
InChIInChI=1S/C29H28N4O5S2/c1-5-8-21-24(27(35)37-6-2)25(18-9-7-10-19(15-18)36-4)33-26(34)22(39-29(33)32-21)16-20-11-12-23(38-20)40-28-30-14-13-17(3)31-28/h7,9-16,25H,5-6,8H2,1-4H3/b22-16+/t25-/m0/s1
InChIKeyIHZMCCLPSNMBBZ-YHHBSCGTSA-N
XLogP4.43
TPSA108.81 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.70
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze ethyl (2E,5S)-5-(3-methoxyphenyl)-2-[[5-(4-methylpyrimidin-2-yl)sulfanylfuran-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl (2E,5R)-5-(3-methoxyphenyl)-3-oxo-2-[[5-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylfuran-2-yl]methylidene]-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126280347
ethyl (2E,5R)-5-(3-bromo-4-methoxyphenyl)-3-oxo-7-propyl-2-[(5-pyrimidin-2-ylsulfanylfuran-2-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126104282
ethyl (2E,5S)-5-(3-bromo-4-methoxyphenyl)-2-[[5-(4,6-dimethylpyrimidin-2-yl)sulfanylfuran-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126151443
ethyl (2E,5R)-5-(3-ethoxy-4-methoxyphenyl)-7-methyl-2-[[5-(4-methylpyrimidin-2-yl)sulfanylfuran-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126276400
ethyl (2Z)-5-(3-methoxyphenyl)-3-oxo-7-propyl-2-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21208151
ethyl (2Z)-2-[[5-(5-chloro-2-methylphenyl)furan-2-yl]methylidene]-5-(3-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21229251
ethyl (2Z,5R)-5-(5-chloro-2-methoxyphenyl)-2-[[5-(4,6-dimethylpyrimidin-2-yl)sulfanylfuran-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126168852
ethyl (2E,5S)-2-[(2,3-dimethoxyphenyl)methylidene]-5-(3-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 30670418
ethyl (2E,5R)-5-(2,4-dimethoxyphenyl)-7-methyl-3-oxo-2-[(5-pyrimidin-2-ylsulfanylfuran-2-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126103567
ethyl (2Z,5R)-5-(3-methoxyphenyl)-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 42502854
ethyl (2E,5R)-2-[[4-bromo-5-(4-methylpyrimidin-2-yl)sulfanylfuran-2-yl]methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126278025
ethyl (2E,5S)-5-(2-methoxyphenyl)-2-[[5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 137043342

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,5S)-5-(3-methoxyphenyl)-2-[[5-(4-methylpyrimidin-2-yl)sulfanylfuran-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (2E,5S)-5-(3-methoxyphenyl)-2-[[5-(4-methylpyrimidin-2-yl)sulfanylfuran-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126279098) is ethyl (2E,5S)-5-(3-methoxyphenyl)-2-[[5-(4-methylpyrimidin-2-yl)sulfanylfuran-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (2E,5S)-5-(3-methoxyphenyl)-2-[[5-(4-methylpyrimidin-2-yl)sulfanylfuran-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (2E,5S)-5-(3-methoxyphenyl)-2-[[5-(4-methylpyrimidin-2-yl)sulfanylfuran-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCCC1=C(C(=O)OCC)[C@H](c2cccc(OC)c2)n2c(s/c(=C/c3ccc(Sc4nccc(C)n4)o3)c2=O)=N1.
What is the InChIKey of ethyl (2E,5S)-5-(3-methoxyphenyl)-2-[[5-(4-methylpyrimidin-2-yl)sulfanylfuran-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is IHZMCCLPSNMBBZ-YHHBSCGTSA-N. The full InChI is InChI=1S/C29H28N4O5S2/c1-5-8-21-24(27(35)37-6-2)25(18-9-7-10-19(15-18)36-4)33-26(34)22(39-29(33)32-21)16-20-11-12-23(38-20)40-28-30-14-13-17(3)31-28/h7,9-16,25H,5-6,8H2,1-4H3/b22-16+/t25-/m0/s1.
What are the key properties of ethyl (2E,5S)-5-(3-methoxyphenyl)-2-[[5-(4-methylpyrimidin-2-yl)sulfanylfuran-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl (2E,5S)-5-(3-methoxyphenyl)-2-[[5-(4-methylpyrimidin-2-yl)sulfanylfuran-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 576.70 g/mol, XLogP of 4.43, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,5S)-5-(3-methoxyphenyl)-2-[[5-(4-methylpyrimidin-2-yl)sulfanylfuran-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126279098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).