ethyl (5S)-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-2-(pyridin-4-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C27H23N3O4S — CID 129434848

About ethyl (5S)-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-2-(pyridin-4-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (5S)-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-2-(pyridin-4-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 129434848) has the molecular formula C27H23N3O4S and a molecular weight of 485.57 g/mol. Its IUPAC name is ethyl (5S)-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-2-(pyridin-4-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (5S)-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-2-(pyridin-4-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 129434848
• Molecular Formula: C27H23N3O4S
• Molecular Weight: 485.57 g/mol
• Exact Mass: 485.14
• IUPAC Name: ethyl (5S)-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-2-(pyridin-4-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2sc(=Cc3ccncc3)c(=O)n2[C@H]1c1c(OC)ccc2ccccc12
• InChI: InChI=1S/C27H23N3O4S/c1-4-34-26(32)22-16(2)29-27-30(25(31)21(35-27)15-17-11-13-28-14-12-17)24(22)23-19-8-6-5-7-18(19)9-10-20(23)33-3/h5-15,24H,4H2,1-3H3/t24-/m1/s1
• InChIKey: KCOQCNNBFLBVKM-XMMPIXPASA-N
• XLogP: 3.36
• TPSA: 82.78 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.57
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl (5S)-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-2-(pyridin-4-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (5S)-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-2-(pyridin-4-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 129434848) is ethyl (5S)-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-2-(pyridin-4-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (5S)-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-2-(pyridin-4-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2sc(=Cc3ccncc3)c(=O)n2[C@H]1c1c(OC)ccc2ccccc12.

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

The InChIKey is KCOQCNNBFLBVKM-XMMPIXPASA-N. The full InChI is InChI=1S/C27H23N3O4S/c1-4-34-26(32)22-16(2)29-27-30(25(31)21(35-27)15-17-11-13-28-14-12-17)24(22)23-19-8-6-5-7-18(19)9-10-20(23)33-3/h5-15,24H,4H2,1-3H3/t24-/m1/s1.

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

ethyl (5S)-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-2-(pyridin-4-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 485.57 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5S)-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-2-(pyridin-4-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 129434848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).