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

C32H25BrN2O5S — CID 21206774

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

ethyl (2Z)-2-[[5-(3-bromophenyl)furan-2-yl]methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 21206774) has the molecular formula C32H25BrN2O5S and a molecular weight of 629.53 g/mol. Its IUPAC name is ethyl (2Z)-2-[[5-(3-bromophenyl)furan-2-yl]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-[[5-(3-bromophenyl)furan-2-yl]methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 21206774
• Molecular Formula: C32H25BrN2O5S
• Molecular Weight: 629.53 g/mol
• Exact Mass: 628.07
• IUPAC Name: ethyl (2Z)-2-[[5-(3-bromophenyl)furan-2-yl]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(-c4cccc(Br)c4)o3)c(=O)n2C1c1c(OC)ccc2ccccc12
• InChI: InChI=1S/C32H25BrN2O5S/c1-4-39-31(37)27-18(2)34-32-35(29(27)28-23-11-6-5-8-19(23)12-14-25(28)38-3)30(36)26(41-32)17-22-13-15-24(40-22)20-9-7-10-21(33)16-20/h5-17,29H,4H2,1-3H3/b26-17-
• InChIKey: IGIWZXOQODTPPZ-ONUIUJJFSA-N
• XLogP: 5.98
• TPSA: 83.03 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.53
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-[[5-(3-bromophenyl)furan-2-yl]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-[[5-(3-bromophenyl)furan-2-yl]methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 21206774) is ethyl (2Z)-2-[[5-(3-bromophenyl)furan-2-yl]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-[[5-(3-bromophenyl)furan-2-yl]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-[[5-(3-bromophenyl)furan-2-yl]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(-c4cccc(Br)c4)o3)c(=O)n2C1c1c(OC)ccc2ccccc12.

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

The InChIKey is IGIWZXOQODTPPZ-ONUIUJJFSA-N. The full InChI is InChI=1S/C32H25BrN2O5S/c1-4-39-31(37)27-18(2)34-32-35(29(27)28-23-11-6-5-8-19(23)12-14-25(28)38-3)30(36)26(41-32)17-22-13-15-24(40-22)20-9-7-10-21(33)16-20/h5-17,29H,4H2,1-3H3/b26-17-.

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

ethyl (2Z)-2-[[5-(3-bromophenyl)furan-2-yl]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 629.53 g/mol, XLogP of 5.98, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z)-2-[[5-(3-bromophenyl)furan-2-yl]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 21206774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).