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

C32H26N2O4S — CID 4687470

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

ethyl 2-[(2-methoxynaphthalen-1-yl)methylidene]-7-methyl-5-naphthalen-1-yl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 4687470) has the molecular formula C32H26N2O4S and a molecular weight of 534.64 g/mol. Its IUPAC name is ethyl 2-[(2-methoxynaphthalen-1-yl)methylidene]-7-methyl-5-naphthalen-1-yl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[(2-methoxynaphthalen-1-yl)methylidene]-7-methyl-5-naphthalen-1-yl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 4687470
• Molecular Formula: C32H26N2O4S
• Molecular Weight: 534.64 g/mol
• Exact Mass: 534.16
• IUPAC Name: ethyl 2-[(2-methoxynaphthalen-1-yl)methylidene]-7-methyl-5-naphthalen-1-yl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2sc(=Cc3c(OC)ccc4ccccc34)c(=O)n2C1c1cccc2ccccc12
• InChI: InChI=1S/C32H26N2O4S/c1-4-38-31(36)28-19(2)33-32-34(29(28)24-15-9-12-20-10-5-7-13-22(20)24)30(35)27(39-32)18-25-23-14-8-6-11-21(23)16-17-26(25)37-3/h5-18,29H,4H2,1-3H3
• InChIKey: QUSBTHCXEJCOPH-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 69.89 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.64
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[(2-methoxynaphthalen-1-yl)methylidene]-7-methyl-5-naphthalen-1-yl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 4687470) is ethyl 2-[(2-methoxynaphthalen-1-yl)methylidene]-7-methyl-5-naphthalen-1-yl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl 2-[(2-methoxynaphthalen-1-yl)methylidene]-7-methyl-5-naphthalen-1-yl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2sc(=Cc3c(OC)ccc4ccccc34)c(=O)n2C1c1cccc2ccccc12.

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

The InChIKey is QUSBTHCXEJCOPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26N2O4S/c1-4-38-31(36)28-19(2)33-32-34(29(28)24-15-9-12-20-10-5-7-13-22(20)24)30(35)27(39-32)18-25-23-14-8-6-11-21(23)16-17-26(25)37-3/h5-18,29H,4H2,1-3H3.

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

ethyl 2-[(2-methoxynaphthalen-1-yl)methylidene]-7-methyl-5-naphthalen-1-yl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 534.64 g/mol, XLogP of 5.11, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(2-methoxynaphthalen-1-yl)methylidene]-7-methyl-5-naphthalen-1-yl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 4687470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).