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

C35H32N2O5S — CID 22307168

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

ethyl (2E)-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-2-[(2-propan-2-yloxynaphthalen-1-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 22307168) has the molecular formula C35H32N2O5S and a molecular weight of 592.72 g/mol. Its IUPAC name is ethyl (2E)-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-2-[(2-propan-2-yloxynaphthalen-1-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E)-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-2-[(2-propan-2-yloxynaphthalen-1-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 22307168
• Molecular Formula: C35H32N2O5S
• Molecular Weight: 592.72 g/mol
• Exact Mass: 592.20
• IUPAC Name: ethyl (2E)-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-2-[(2-propan-2-yloxynaphthalen-1-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C/c3c(OC(C)C)ccc4ccccc34)c(=O)n2C1c1c(OC)ccc2ccccc12
• InChI: InChI=1S/C35H32N2O5S/c1-6-41-34(39)30-21(4)36-35-37(32(30)31-25-14-10-8-12-23(25)16-18-28(31)40-5)33(38)29(43-35)19-26-24-13-9-7-11-22(24)15-17-27(26)42-20(2)3/h7-20,32H,6H2,1-5H3/b29-19+
• InChIKey: HBBGYMLUXZZPQP-VUTHCHCSSA-N
• XLogP: 5.90
• TPSA: 79.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.72
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl (2E)-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-2-[(2-propan-2-yloxynaphthalen-1-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 22307168) is ethyl (2E)-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-2-[(2-propan-2-yloxynaphthalen-1-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2E)-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-2-[(2-propan-2-yloxynaphthalen-1-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C/c3c(OC(C)C)ccc4ccccc34)c(=O)n2C1c1c(OC)ccc2ccccc12.

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

The InChIKey is HBBGYMLUXZZPQP-VUTHCHCSSA-N. The full InChI is InChI=1S/C35H32N2O5S/c1-6-41-34(39)30-21(4)36-35-37(32(30)31-25-14-10-8-12-23(25)16-18-28(31)40-5)33(38)29(43-35)19-26-24-13-9-7-11-22(24)15-17-27(26)42-20(2)3/h7-20,32H,6H2,1-5H3/b29-19+.

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

ethyl (2E)-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-2-[(2-propan-2-yloxynaphthalen-1-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 592.72 g/mol, XLogP of 5.90, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E)-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-2-[(2-propan-2-yloxynaphthalen-1-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 22307168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).