(5Z)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-2-[2-(3,4,5-trimethoxyphenyl)ethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

C26H21Cl2N3O5S — CID 177166022

About (5Z)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-2-[2-(3,4,5-trimethoxyphenyl)ethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

(5Z)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-2-[2-(3,4,5-trimethoxyphenyl)ethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (PubChem CID 177166022) has the molecular formula C26H21Cl2N3O5S and a molecular weight of 558.44 g/mol. Its IUPAC name is (5Z)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-2-[2-(3,4,5-trimethoxyphenyl)ethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

Molecular Properties

• Compound Name: (5Z)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-2-[2-(3,4,5-trimethoxyphenyl)ethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
• PubChem CID: 177166022
• Molecular Formula: C26H21Cl2N3O5S
• Molecular Weight: 558.44 g/mol
• Exact Mass: 557.06
• IUPAC Name: (5Z)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-2-[2-(3,4,5-trimethoxyphenyl)ethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
• SMILES: COc1cc(CCc2nc3s/c(=C\c4ccc(-c5cc(Cl)ccc5Cl)o4)c(=O)n3n2)cc(OC)c1OC
• InChI: InChI=1S/C26H21Cl2N3O5S/c1-33-20-10-14(11-21(34-2)24(20)35-3)4-9-23-29-26-31(30-23)25(32)22(37-26)13-16-6-8-19(36-16)17-12-15(27)5-7-18(17)28/h5-8,10-13H,4,9H2,1-3H3/b22-13-
• InChIKey: USBNNFNQBAVMKR-XKZIYDEJSA-N
• XLogP: 5.08
• TPSA: 88.09 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.44
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-2-[2-(3,4,5-trimethoxyphenyl)ethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?

The IUPAC name of (5Z)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-2-[2-(3,4,5-trimethoxyphenyl)ethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (CID 177166022) is (5Z)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-2-[2-(3,4,5-trimethoxyphenyl)ethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

What is the SMILES notation for (5Z)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-2-[2-(3,4,5-trimethoxyphenyl)ethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?

The canonical SMILES for (5Z)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-2-[2-(3,4,5-trimethoxyphenyl)ethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is COc1cc(CCc2nc3s/c(=C\c4ccc(-c5cc(Cl)ccc5Cl)o4)c(=O)n3n2)cc(OC)c1OC.

What is the InChIKey of (5Z)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-2-[2-(3,4,5-trimethoxyphenyl)ethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?

The InChIKey is USBNNFNQBAVMKR-XKZIYDEJSA-N. The full InChI is InChI=1S/C26H21Cl2N3O5S/c1-33-20-10-14(11-21(34-2)24(20)35-3)4-9-23-29-26-31(30-23)25(32)22(37-26)13-16-6-8-19(36-16)17-12-15(27)5-7-18(17)28/h5-8,10-13H,4,9H2,1-3H3/b22-13-.

What are the key properties of (5Z)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-2-[2-(3,4,5-trimethoxyphenyl)ethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?

(5Z)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-2-[2-(3,4,5-trimethoxyphenyl)ethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one has a molecular weight of 558.44 g/mol, XLogP of 5.08, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-2-[2-(3,4,5-trimethoxyphenyl)ethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is sourced from PubChem (CID 177166022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).