3-[2-[[4-(dimethylamino)phenyl]methyldiazenyl]-1,3-thiazol-4-yl]chromen-2-one

C21H18N4O2S — CID 91899439

IUPAC3-[2-[[4-(dimethylamino)phenyl]methyldiazenyl]-1,3-thiazol-4-yl]chromen-2-one
SMILESCN(C)c1ccc(C/N=N/c2nc(-c3cc4ccccc4oc3=O)cs2)cc1
InChIInChI=1S/C21H18N4O2S/c1-25(2)16-9-7-14(8-10-16)12-22-24-21-23-18(13-28-21)17-11-15-5-3-4-6-19(15)27-20(17)26/h3-11,13H,12H2,1-2H3/b24-22+
InChIKeyXSUXWRDJJVHACF-ZNTNEXAZSA-N
MW390.47 g/mol
LogP5.27
Rot. Bonds5

About 3-[2-[[4-(dimethylamino)phenyl]methyldiazenyl]-1,3-thiazol-4-yl]chromen-2-one

3-[2-[[4-(dimethylamino)phenyl]methyldiazenyl]-1,3-thiazol-4-yl]chromen-2-one (PubChem CID 91899439) has the molecular formula C21H18N4O2S and a molecular weight of 390.47 g/mol. Its IUPAC name is 3-[2-[[4-(dimethylamino)phenyl]methyldiazenyl]-1,3-thiazol-4-yl]chromen-2-one.

Molecular Properties

Compound Name3-[2-[[4-(dimethylamino)phenyl]methyldiazenyl]-1,3-thiazol-4-yl]chromen-2-one
PubChem CID91899439
Molecular FormulaC21H18N4O2S
Molecular Weight390.47 g/mol
Exact Mass390.12
IUPAC Name3-[2-[[4-(dimethylamino)phenyl]methyldiazenyl]-1,3-thiazol-4-yl]chromen-2-one
SMILESCN(C)c1ccc(C/N=N/c2nc(-c3cc4ccccc4oc3=O)cs2)cc1
InChIInChI=1S/C21H18N4O2S/c1-25(2)16-9-7-14(8-10-16)12-22-24-21-23-18(13-28-21)17-11-15-5-3-4-6-19(15)27-20(17)26/h3-11,13H,12H2,1-2H3/b24-22+
InChIKeyXSUXWRDJJVHACF-ZNTNEXAZSA-N
XLogP5.27
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.47
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[4-(dimethylamino)phenyl]methyldiazenyl]-1,3-thiazol-4-yl]chromen-2-one?
The IUPAC name of 3-[2-[[4-(dimethylamino)phenyl]methyldiazenyl]-1,3-thiazol-4-yl]chromen-2-one (CID 91899439) is 3-[2-[[4-(dimethylamino)phenyl]methyldiazenyl]-1,3-thiazol-4-yl]chromen-2-one.
What is the SMILES notation for 3-[2-[[4-(dimethylamino)phenyl]methyldiazenyl]-1,3-thiazol-4-yl]chromen-2-one?
The canonical SMILES for 3-[2-[[4-(dimethylamino)phenyl]methyldiazenyl]-1,3-thiazol-4-yl]chromen-2-one is CN(C)c1ccc(C/N=N/c2nc(-c3cc4ccccc4oc3=O)cs2)cc1.
What is the InChIKey of 3-[2-[[4-(dimethylamino)phenyl]methyldiazenyl]-1,3-thiazol-4-yl]chromen-2-one?
The InChIKey is XSUXWRDJJVHACF-ZNTNEXAZSA-N. The full InChI is InChI=1S/C21H18N4O2S/c1-25(2)16-9-7-14(8-10-16)12-22-24-21-23-18(13-28-21)17-11-15-5-3-4-6-19(15)27-20(17)26/h3-11,13H,12H2,1-2H3/b24-22+.
What are the key properties of 3-[2-[[4-(dimethylamino)phenyl]methyldiazenyl]-1,3-thiazol-4-yl]chromen-2-one?
3-[2-[[4-(dimethylamino)phenyl]methyldiazenyl]-1,3-thiazol-4-yl]chromen-2-one has a molecular weight of 390.47 g/mol, XLogP of 5.27, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[4-(dimethylamino)phenyl]methyldiazenyl]-1,3-thiazol-4-yl]chromen-2-one is sourced from PubChem (CID 91899439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).