(5Z)-2-[3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropyl]-5-[(2,6-dichlorophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

C18H13Cl4N3OS — CID 45128916

About (5Z)-2-[3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropyl]-5-[(2,6-dichlorophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

(5Z)-2-[3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropyl]-5-[(2,6-dichlorophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (PubChem CID 45128916) has the molecular formula C18H13Cl4N3OS and a molecular weight of 461.20 g/mol. Its IUPAC name is (5Z)-2-[3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropyl]-5-[(2,6-dichlorophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

Molecular Properties

• Compound Name: (5Z)-2-[3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropyl]-5-[(2,6-dichlorophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
• PubChem CID: 45128916
• Molecular Formula: C18H13Cl4N3OS
• Molecular Weight: 461.20 g/mol
• Exact Mass: 458.95
• IUPAC Name: (5Z)-2-[3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropyl]-5-[(2,6-dichlorophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
• SMILES: CC1(C)C(C=C(Cl)Cl)C1c1nc2s/c(=C\c3c(Cl)cccc3Cl)c(=O)n2n1
• InChI: InChI=1S/C18H13Cl4N3OS/c1-18(2)9(7-13(21)22)14(18)15-23-17-25(24-15)16(26)12(27-17)6-8-10(19)4-3-5-11(8)20/h3-7,9,14H,1-2H3/b12-6-
• InChIKey: VXIBCUGCSLNEHD-SDQBBNPISA-N
• XLogP: 5.06
• TPSA: 47.26 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.20
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (5Z)-2-[3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropyl]-5-[(2,6-dichlorophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (CID 45128916) is (5Z)-2-[3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropyl]-5-[(2,6-dichlorophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

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

The canonical SMILES for (5Z)-2-[3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropyl]-5-[(2,6-dichlorophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is CC1(C)C(C=C(Cl)Cl)C1c1nc2s/c(=C\c3c(Cl)cccc3Cl)c(=O)n2n1.

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

The InChIKey is VXIBCUGCSLNEHD-SDQBBNPISA-N. The full InChI is InChI=1S/C18H13Cl4N3OS/c1-18(2)9(7-13(21)22)14(18)15-23-17-25(24-15)16(26)12(27-17)6-8-10(19)4-3-5-11(8)20/h3-7,9,14H,1-2H3/b12-6-.

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

(5Z)-2-[3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropyl]-5-[(2,6-dichlorophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one has a molecular weight of 461.20 g/mol, XLogP of 5.06, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-2-[3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropyl]-5-[(2,6-dichlorophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is sourced from PubChem (CID 45128916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).