ethyl 5-(2,7-dimethoxynaphthalen-1-yl)-2-[(3-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C29H26N2O6S — CID 23793590

About ethyl 5-(2,7-dimethoxynaphthalen-1-yl)-2-[(3-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl 5-(2,7-dimethoxynaphthalen-1-yl)-2-[(3-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 23793590) has the molecular formula C29H26N2O6S and a molecular weight of 530.60 g/mol. Its IUPAC name is ethyl 5-(2,7-dimethoxynaphthalen-1-yl)-2-[(3-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-(2,7-dimethoxynaphthalen-1-yl)-2-[(3-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 23793590
• Molecular Formula: C29H26N2O6S
• Molecular Weight: 530.60 g/mol
• Exact Mass: 530.15
• IUPAC Name: ethyl 5-(2,7-dimethoxynaphthalen-1-yl)-2-[(3-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2sc(=Cc3cccc(O)c3)c(=O)n2C1c1c(OC)ccc2ccc(OC)cc12
• InChI: InChI=1S/C29H26N2O6S/c1-5-37-28(34)24-16(2)30-29-31(27(33)23(38-29)14-17-7-6-8-19(32)13-17)26(24)25-21-15-20(35-3)11-9-18(21)10-12-22(25)36-4/h6-15,26,32H,5H2,1-4H3
• InChIKey: GAJAKHUZZMWAIO-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 99.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.60
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2,7-dimethoxynaphthalen-1-yl)-2-[(3-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl 5-(2,7-dimethoxynaphthalen-1-yl)-2-[(3-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 23793590) is ethyl 5-(2,7-dimethoxynaphthalen-1-yl)-2-[(3-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl 5-(2,7-dimethoxynaphthalen-1-yl)-2-[(3-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl 5-(2,7-dimethoxynaphthalen-1-yl)-2-[(3-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2sc(=Cc3cccc(O)c3)c(=O)n2C1c1c(OC)ccc2ccc(OC)cc12.

What is the InChIKey of ethyl 5-(2,7-dimethoxynaphthalen-1-yl)-2-[(3-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is GAJAKHUZZMWAIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N2O6S/c1-5-37-28(34)24-16(2)30-29-31(27(33)23(38-29)14-17-7-6-8-19(32)13-17)26(24)25-21-15-20(35-3)11-9-18(21)10-12-22(25)36-4/h6-15,26,32H,5H2,1-4H3.

What are the key properties of ethyl 5-(2,7-dimethoxynaphthalen-1-yl)-2-[(3-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl 5-(2,7-dimethoxynaphthalen-1-yl)-2-[(3-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 530.60 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-(2,7-dimethoxynaphthalen-1-yl)-2-[(3-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 23793590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).