(5Z)-2-[(1S,3R)-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 34315371

IUPAC(5Z)-2-[(1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropyl]-5-[(2,6-dichlorophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESCC1(C)[C@@H](C=C(Cl)Cl)[C@@H]1c1nc2s/c(=C\c3c(Cl)cccc3Cl)c(=O)n2n1
InChIInChI=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-/t9-,14+/m0/s1
InChIKeyVXIBCUGCSLNEHD-XVPRMAMYSA-N
MW461.20 g/mol
LogP5.06
Rot. Bonds3

About (5Z)-2-[(1S,3R)-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-[(1S,3R)-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 34315371) has the molecular formula C18H13Cl4N3OS and a molecular weight of 461.20 g/mol. Its IUPAC name is (5Z)-2-[(1S,3R)-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-[(1S,3R)-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 CID34315371
Molecular FormulaC18H13Cl4N3OS
Molecular Weight461.20 g/mol
Exact Mass458.95
IUPAC Name(5Z)-2-[(1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropyl]-5-[(2,6-dichlorophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESCC1(C)[C@@H](C=C(Cl)Cl)[C@@H]1c1nc2s/c(=C\c3c(Cl)cccc3Cl)c(=O)n2n1
InChIInChI=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-/t9-,14+/m0/s1
InChIKeyVXIBCUGCSLNEHD-XVPRMAMYSA-N
XLogP5.06
TPSA47.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.20
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

(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
(5E)-2-[(1S,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropyl]-5-[(3-methylthiophen-2-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 34315204
(5E)-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-2-[(1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 34315172
(5E)-2-[(1R,3R)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropyl]-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 34315279
5-[(2,6-dichlorophenyl)methylidene]-2-(4-fluorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 3726780
(5E)-5-[(2-chloro-6-fluorophenyl)methylidene]-2-(4-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 2188477
5-[(2,6-dichlorophenyl)methylidene]-2-(4-propoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 3811718
(5Z)-2-benzyl-5-[(2-chloro-6-fluorophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 50852940
(5Z)-5-[(3,4-dichlorophenyl)methylidene]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 50852868
(5E)-5-[(2-chlorophenyl)methylidene]-2-[3-[(5E)-5-[(2-chlorophenyl)methylidene]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 10326254
(5Z)-2-methyl-5-(pyridin-3-ylmethylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 19256146
6-[(2-chlorophenyl)methyl]-2-(naphthalen-1-ylmethylidene)-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
CID 3779753

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-[(1S,3R)-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-[(1S,3R)-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 34315371) is (5Z)-2-[(1S,3R)-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-[(1S,3R)-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-[(1S,3R)-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@@H](C=C(Cl)Cl)[C@@H]1c1nc2s/c(=C\c3c(Cl)cccc3Cl)c(=O)n2n1.
What is the InChIKey of (5Z)-2-[(1S,3R)-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-XVPRMAMYSA-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-/t9-,14+/m0/s1.
What are the key properties of (5Z)-2-[(1S,3R)-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-[(1S,3R)-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-[(1S,3R)-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 34315371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).