(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

C22H16Cl2N4O4S — CID 34315279

IUPAC(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
SMILESCC1(C)[C@H](c2nc3s/c(=C/c4ccc(-c5ccccc5[N+](=O)[O-])o4)c(=O)n3n2)[C@@H]1C=C(Cl)Cl
InChIInChI=1S/C22H16Cl2N4O4S/c1-22(2)13(10-17(23)24)18(22)19-25-21-27(26-19)20(29)16(33-21)9-11-7-8-15(32-11)12-5-3-4-6-14(12)28(30)31/h3-10,13,18H,1-2H3/b16-9+/t13-,18-/m0/s1
InChIKeyNTKRVCDIDRYVEK-BFABYBEPSA-N
MW503.37 g/mol
LogP4.93
Rot. Bonds5

About (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

(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 (PubChem CID 34315279) has the molecular formula C22H16Cl2N4O4S and a molecular weight of 503.37 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID34315279
Molecular FormulaC22H16Cl2N4O4S
Molecular Weight503.37 g/mol
Exact Mass502.03
IUPAC Name(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
SMILESCC1(C)[C@H](c2nc3s/c(=C/c4ccc(-c5ccccc5[N+](=O)[O-])o4)c(=O)n3n2)[C@@H]1C=C(Cl)Cl
InChIInChI=1S/C22H16Cl2N4O4S/c1-22(2)13(10-17(23)24)18(22)19-25-21-27(26-19)20(29)16(33-21)9-11-7-8-15(32-11)12-5-3-4-6-14(12)28(30)31/h3-10,13,18H,1-2H3/b16-9+/t13-,18-/m0/s1
InChIKeyNTKRVCDIDRYVEK-BFABYBEPSA-N
XLogP4.93
TPSA103.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.37
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(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
(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
(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
2-(furan-2-yl)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 5269015
(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
(5Z)-2-(4-methoxyphenyl)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6160434
(5Z)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2-thiophen-2-yl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6527381
5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-2-(4-pentoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 5269256
propan-2-yl 7-methyl-2-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3481718
(2E,5S)-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-2-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126108112
(7Z)-3-(1,3-benzodioxol-5-ylmethyl)-7-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[2,3-c][1,2,4]triazine-4,6-dione
CID 6521303
(2E)-2-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 5286975

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)[C@H](c2nc3s/c(=C/c4ccc(-c5ccccc5[N+](=O)[O-])o4)c(=O)n3n2)[C@@H]1C=C(Cl)Cl.
What is the InChIKey of (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?
The InChIKey is NTKRVCDIDRYVEK-BFABYBEPSA-N. The full InChI is InChI=1S/C22H16Cl2N4O4S/c1-22(2)13(10-17(23)24)18(22)19-25-21-27(26-19)20(29)16(33-21)9-11-7-8-15(32-11)12-5-3-4-6-14(12)28(30)31/h3-10,13,18H,1-2H3/b16-9+/t13-,18-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 503.37 g/mol, XLogP of 4.93, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 34315279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).