ethyl (2Z)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C29H26N2O6S — CID 5337084

About ethyl (2Z)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 5337084) has the molecular formula C29H26N2O6S and a molecular weight of 530.60 g/mol. Its IUPAC name is ethyl (2Z)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 5337084
• Molecular Formula: C29H26N2O6S
• Molecular Weight: 530.60 g/mol
• Exact Mass: 530.15
• IUPAC Name: ethyl (2Z)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)c(OC)c3)c(=O)n2C1c1c(OC)ccc2ccccc12
• InChI: InChI=1S/C29H26N2O6S/c1-5-37-28(34)24-16(2)30-29-31(26(24)25-19-9-7-6-8-18(19)11-13-21(25)35-3)27(33)23(38-29)15-17-10-12-20(32)22(14-17)36-4/h6-15,26,32H,5H2,1-4H3/b23-15-
• InChIKey: YWJQDAMMNWFDRE-HAHDFKILSA-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 (2Z)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 5337084) is ethyl (2Z)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2Z)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2Z)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)c(OC)c3)c(=O)n2C1c1c(OC)ccc2ccccc12.

What is the InChIKey of ethyl (2Z)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is YWJQDAMMNWFDRE-HAHDFKILSA-N. The full InChI is InChI=1S/C29H26N2O6S/c1-5-37-28(34)24-16(2)30-29-31(26(24)25-19-9-7-6-8-18(19)11-13-21(25)35-3)27(33)23(38-29)15-17-10-12-20(32)22(14-17)36-4/h6-15,26,32H,5H2,1-4H3/b23-15-.

What are the key properties of ethyl (2Z)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2Z)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-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 (2Z)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 5337084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).