3-(2-chlorophenyl)-6-[[4-(diethylamino)phenyl]methylidene]-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-one

C21H19ClN4OS — CID 2936930

IUPAC3-(2-chlorophenyl)-6-[[4-(diethylamino)phenyl]methylidene]-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-one
SMILESCCN(CC)c1ccc(C=c2sc3nnc(-c4ccccc4Cl)n3c2=O)cc1
InChIInChI=1S/C21H19ClN4OS/c1-3-25(4-2)15-11-9-14(10-12-15)13-18-20(27)26-19(23-24-21(26)28-18)16-7-5-6-8-17(16)22/h5-13H,3-4H2,1-2H3
InChIKeyACQINELRTJJBKZ-UHFFFAOYSA-N
MW410.93 g/mol
LogP3.87
Rot. Bonds5

About 3-(2-chlorophenyl)-6-[[4-(diethylamino)phenyl]methylidene]-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-one

3-(2-chlorophenyl)-6-[[4-(diethylamino)phenyl]methylidene]-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-one (PubChem CID 2936930) has the molecular formula C21H19ClN4OS and a molecular weight of 410.93 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-6-[[4-(diethylamino)phenyl]methylidene]-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-one.

Molecular Properties

Compound Name3-(2-chlorophenyl)-6-[[4-(diethylamino)phenyl]methylidene]-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-one
PubChem CID2936930
Molecular FormulaC21H19ClN4OS
Molecular Weight410.93 g/mol
Exact Mass410.10
IUPAC Name3-(2-chlorophenyl)-6-[[4-(diethylamino)phenyl]methylidene]-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-one
SMILESCCN(CC)c1ccc(C=c2sc3nnc(-c4ccccc4Cl)n3c2=O)cc1
InChIInChI=1S/C21H19ClN4OS/c1-3-25(4-2)15-11-9-14(10-12-15)13-18-20(27)26-19(23-24-21(26)28-18)16-7-5-6-8-17(16)22/h5-13H,3-4H2,1-2H3
InChIKeyACQINELRTJJBKZ-UHFFFAOYSA-N
XLogP3.87
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.93
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-6-[[4-(diethylamino)phenyl]methylidene]-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-one?
The IUPAC name of 3-(2-chlorophenyl)-6-[[4-(diethylamino)phenyl]methylidene]-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-one (CID 2936930) is 3-(2-chlorophenyl)-6-[[4-(diethylamino)phenyl]methylidene]-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-one.
What is the SMILES notation for 3-(2-chlorophenyl)-6-[[4-(diethylamino)phenyl]methylidene]-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-one?
The canonical SMILES for 3-(2-chlorophenyl)-6-[[4-(diethylamino)phenyl]methylidene]-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-one is CCN(CC)c1ccc(C=c2sc3nnc(-c4ccccc4Cl)n3c2=O)cc1.
What is the InChIKey of 3-(2-chlorophenyl)-6-[[4-(diethylamino)phenyl]methylidene]-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-one?
The InChIKey is ACQINELRTJJBKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4OS/c1-3-25(4-2)15-11-9-14(10-12-15)13-18-20(27)26-19(23-24-21(26)28-18)16-7-5-6-8-17(16)22/h5-13H,3-4H2,1-2H3.
What are the key properties of 3-(2-chlorophenyl)-6-[[4-(diethylamino)phenyl]methylidene]-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-one?
3-(2-chlorophenyl)-6-[[4-(diethylamino)phenyl]methylidene]-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-one has a molecular weight of 410.93 g/mol, XLogP of 3.87, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-6-[[4-(diethylamino)phenyl]methylidene]-[1,3]thiazolo[2,3-c][1,2,4]triazol-5-one is sourced from PubChem (CID 2936930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).