ethyl (2E)-2-[[5-(dimethylamino)furan-2-yl]methylidene]-5-(2-methoxynaphthalen-1-yl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C30H31N3O5S — CID 22307160

IUPACethyl (2E)-2-[[5-(dimethylamino)furan-2-yl]methylidene]-5-(2-methoxynaphthalen-1-yl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCCC1=C(C(=O)OCC)C(c2c(OC)ccc3ccccc23)n2c(s/c(=C/c3ccc(N(C)C)o3)c2=O)=N1
InChIInChI=1S/C30H31N3O5S/c1-6-10-21-26(29(35)37-7-2)27(25-20-12-9-8-11-18(20)13-15-22(25)36-5)33-28(34)23(39-30(33)31-21)17-19-14-16-24(38-19)32(3)4/h8-9,11-17,27H,6-7,10H2,1-5H3/b23-17+
InChIKeyGRJINHYJGNKRBC-HAVVHWLPSA-N
MW545.66 g/mol
LogP4.40
Rot. Bonds8

About ethyl (2E)-2-[[5-(dimethylamino)furan-2-yl]methylidene]-5-(2-methoxynaphthalen-1-yl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E)-2-[[5-(dimethylamino)furan-2-yl]methylidene]-5-(2-methoxynaphthalen-1-yl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 22307160) has the molecular formula C30H31N3O5S and a molecular weight of 545.66 g/mol. Its IUPAC name is ethyl (2E)-2-[[5-(dimethylamino)furan-2-yl]methylidene]-5-(2-methoxynaphthalen-1-yl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (2E)-2-[[5-(dimethylamino)furan-2-yl]methylidene]-5-(2-methoxynaphthalen-1-yl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID22307160
Molecular FormulaC30H31N3O5S
Molecular Weight545.66 g/mol
Exact Mass545.20
IUPAC Nameethyl (2E)-2-[[5-(dimethylamino)furan-2-yl]methylidene]-5-(2-methoxynaphthalen-1-yl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCCC1=C(C(=O)OCC)C(c2c(OC)ccc3ccccc23)n2c(s/c(=C/c3ccc(N(C)C)o3)c2=O)=N1
InChIInChI=1S/C30H31N3O5S/c1-6-10-21-26(29(35)37-7-2)27(25-20-12-9-8-11-18(20)13-15-22(25)36-5)33-28(34)23(39-30(33)31-21)17-19-14-16-24(38-19)32(3)4/h8-9,11-17,27H,6-7,10H2,1-5H3/b23-17+
InChIKeyGRJINHYJGNKRBC-HAVVHWLPSA-N
XLogP4.40
TPSA86.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.66
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl (2E)-2-[[5-(dimethylamino)furan-2-yl]methylidene]-5-(2-methoxynaphthalen-1-yl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate with MolForge

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Related Compounds

ethyl (2E)-2-[(5-iodofuran-2-yl)methylidene]-5-(2-methoxynaphthalen-1-yl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21172111
ethyl (5R)-5-(2-methoxynaphthalen-1-yl)-2-[(5-morpholin-4-ylfuran-2-yl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 1022149
4-[5-[(E)-[6-ethoxycarbonyl-5-(2-methoxynaphthalen-1-yl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid
CID 17387075
ethyl (2Z,5R)-5-(2-methoxynaphthalen-1-yl)-2-[(5-morpholin-4-ylfuran-2-yl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5433873
ethyl (2Z)-2-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-5-(2-methoxynaphthalen-1-yl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21207964
ethyl (2Z)-2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-5-(2-methoxynaphthalen-1-yl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21207960
ethyl (2Z)-5-(2-methoxynaphthalen-1-yl)-2-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21207970
ethyl (5R)-5-(2-methoxynaphthalen-1-yl)-2-[(3-methoxyphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129442857
ethyl (2Z)-5-(2-methoxynaphthalen-1-yl)-2-[(4-methylsulfanylphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 6064170
ethyl (5S)-5-(2-methoxynaphthalen-1-yl)-2-[(4-methylsulfanylphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129441936
ethyl (5S)-2-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-5-(2-methoxynaphthalen-1-yl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129441741
ethyl (2E,5R)-2-[(4-bromo-5-pyrimidin-2-ylsulfanylfuran-2-yl)methylidene]-5-(2-methoxynaphthalen-1-yl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126100435

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-[[5-(dimethylamino)furan-2-yl]methylidene]-5-(2-methoxynaphthalen-1-yl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (2E)-2-[[5-(dimethylamino)furan-2-yl]methylidene]-5-(2-methoxynaphthalen-1-yl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 22307160) is ethyl (2E)-2-[[5-(dimethylamino)furan-2-yl]methylidene]-5-(2-methoxynaphthalen-1-yl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (2E)-2-[[5-(dimethylamino)furan-2-yl]methylidene]-5-(2-methoxynaphthalen-1-yl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (2E)-2-[[5-(dimethylamino)furan-2-yl]methylidene]-5-(2-methoxynaphthalen-1-yl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCCC1=C(C(=O)OCC)C(c2c(OC)ccc3ccccc23)n2c(s/c(=C/c3ccc(N(C)C)o3)c2=O)=N1.
What is the InChIKey of ethyl (2E)-2-[[5-(dimethylamino)furan-2-yl]methylidene]-5-(2-methoxynaphthalen-1-yl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is GRJINHYJGNKRBC-HAVVHWLPSA-N. The full InChI is InChI=1S/C30H31N3O5S/c1-6-10-21-26(29(35)37-7-2)27(25-20-12-9-8-11-18(20)13-15-22(25)36-5)33-28(34)23(39-30(33)31-21)17-19-14-16-24(38-19)32(3)4/h8-9,11-17,27H,6-7,10H2,1-5H3/b23-17+.
What are the key properties of ethyl (2E)-2-[[5-(dimethylamino)furan-2-yl]methylidene]-5-(2-methoxynaphthalen-1-yl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl (2E)-2-[[5-(dimethylamino)furan-2-yl]methylidene]-5-(2-methoxynaphthalen-1-yl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 545.66 g/mol, XLogP of 4.40, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-[[5-(dimethylamino)furan-2-yl]methylidene]-5-(2-methoxynaphthalen-1-yl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 22307160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).