(2Z)-6-[(4-chlorophenyl)methyl]-2-[[4-(dimethylamino)phenyl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione

C21H17ClN4O2S — CID 2143489

IUPAC(2Z)-6-[(4-chlorophenyl)methyl]-2-[[4-(dimethylamino)phenyl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
SMILESCN(C)c1ccc(/C=c2\sc3nc(=O)c(Cc4ccc(Cl)cc4)nn3c2=O)cc1
InChIInChI=1S/C21H17ClN4O2S/c1-25(2)16-9-5-14(6-10-16)12-18-20(28)26-21(29-18)23-19(27)17(24-26)11-13-3-7-15(22)8-4-13/h3-10,12H,11H2,1-2H3/b18-12-
InChIKeyAEFUTBXTKBXRNZ-PDGQHHTCSA-N
MW424.91 g/mol
LogP2.37
Rot. Bonds4

About (2Z)-6-[(4-chlorophenyl)methyl]-2-[[4-(dimethylamino)phenyl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione

(2Z)-6-[(4-chlorophenyl)methyl]-2-[[4-(dimethylamino)phenyl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione (PubChem CID 2143489) has the molecular formula C21H17ClN4O2S and a molecular weight of 424.91 g/mol. Its IUPAC name is (2Z)-6-[(4-chlorophenyl)methyl]-2-[[4-(dimethylamino)phenyl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione.

Molecular Properties

Compound Name(2Z)-6-[(4-chlorophenyl)methyl]-2-[[4-(dimethylamino)phenyl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
PubChem CID2143489
Molecular FormulaC21H17ClN4O2S
Molecular Weight424.91 g/mol
Exact Mass424.08
IUPAC Name(2Z)-6-[(4-chlorophenyl)methyl]-2-[[4-(dimethylamino)phenyl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
SMILESCN(C)c1ccc(/C=c2\sc3nc(=O)c(Cc4ccc(Cl)cc4)nn3c2=O)cc1
InChIInChI=1S/C21H17ClN4O2S/c1-25(2)16-9-5-14(6-10-16)12-18-20(28)26-21(29-18)23-19(27)17(24-26)11-13-3-7-15(22)8-4-13/h3-10,12H,11H2,1-2H3/b18-12-
InChIKeyAEFUTBXTKBXRNZ-PDGQHHTCSA-N
XLogP2.37
TPSA67.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.91
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'ene_rhod_H(5)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-6-[(4-chlorophenyl)methyl]-2-[[4-(dimethylamino)phenyl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione?
The IUPAC name of (2Z)-6-[(4-chlorophenyl)methyl]-2-[[4-(dimethylamino)phenyl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione (CID 2143489) is (2Z)-6-[(4-chlorophenyl)methyl]-2-[[4-(dimethylamino)phenyl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione.
What is the SMILES notation for (2Z)-6-[(4-chlorophenyl)methyl]-2-[[4-(dimethylamino)phenyl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione?
The canonical SMILES for (2Z)-6-[(4-chlorophenyl)methyl]-2-[[4-(dimethylamino)phenyl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione is CN(C)c1ccc(/C=c2\sc3nc(=O)c(Cc4ccc(Cl)cc4)nn3c2=O)cc1.
What is the InChIKey of (2Z)-6-[(4-chlorophenyl)methyl]-2-[[4-(dimethylamino)phenyl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione?
The InChIKey is AEFUTBXTKBXRNZ-PDGQHHTCSA-N. The full InChI is InChI=1S/C21H17ClN4O2S/c1-25(2)16-9-5-14(6-10-16)12-18-20(28)26-21(29-18)23-19(27)17(24-26)11-13-3-7-15(22)8-4-13/h3-10,12H,11H2,1-2H3/b18-12-.
What are the key properties of (2Z)-6-[(4-chlorophenyl)methyl]-2-[[4-(dimethylamino)phenyl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione?
(2Z)-6-[(4-chlorophenyl)methyl]-2-[[4-(dimethylamino)phenyl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione has a molecular weight of 424.91 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-6-[(4-chlorophenyl)methyl]-2-[[4-(dimethylamino)phenyl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione is sourced from PubChem (CID 2143489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).