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

C26H19N3O3S — CID 91899442

IUPAC3-[2-[(2-phenylmethoxyphenyl)methyldiazenyl]-1,3-thiazol-4-yl]chromen-2-one
SMILESO=c1oc2ccccc2cc1-c1csc(/N=N/Cc2ccccc2OCc2ccccc2)n1
InChIInChI=1S/C26H19N3O3S/c30-25-21(14-19-10-4-7-13-24(19)32-25)22-17-33-26(28-22)29-27-15-20-11-5-6-12-23(20)31-16-18-8-2-1-3-9-18/h1-14,17H,15-16H2/b29-27+
InChIKeyOSAJLUYJUXYIGS-ORIPQNMZSA-N
MW453.52 g/mol
LogP6.78
Rot. Bonds7

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

3-[2-[(2-phenylmethoxyphenyl)methyldiazenyl]-1,3-thiazol-4-yl]chromen-2-one (PubChem CID 91899442) has the molecular formula C26H19N3O3S and a molecular weight of 453.52 g/mol. Its IUPAC name is 3-[2-[(2-phenylmethoxyphenyl)methyldiazenyl]-1,3-thiazol-4-yl]chromen-2-one.

Molecular Properties

Compound Name3-[2-[(2-phenylmethoxyphenyl)methyldiazenyl]-1,3-thiazol-4-yl]chromen-2-one
PubChem CID91899442
Molecular FormulaC26H19N3O3S
Molecular Weight453.52 g/mol
Exact Mass453.11
IUPAC Name3-[2-[(2-phenylmethoxyphenyl)methyldiazenyl]-1,3-thiazol-4-yl]chromen-2-one
SMILESO=c1oc2ccccc2cc1-c1csc(/N=N/Cc2ccccc2OCc2ccccc2)n1
InChIInChI=1S/C26H19N3O3S/c30-25-21(14-19-10-4-7-13-24(19)32-25)22-17-33-26(28-22)29-27-15-20-11-5-6-12-23(20)31-16-18-8-2-1-3-9-18/h1-14,17H,15-16H2/b29-27+
InChIKeyOSAJLUYJUXYIGS-ORIPQNMZSA-N
XLogP6.78
TPSA77.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.52
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', '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-[(2-phenylmethoxyphenyl)methyldiazenyl]-1,3-thiazol-4-yl]chromen-2-one?
The IUPAC name of 3-[2-[(2-phenylmethoxyphenyl)methyldiazenyl]-1,3-thiazol-4-yl]chromen-2-one (CID 91899442) is 3-[2-[(2-phenylmethoxyphenyl)methyldiazenyl]-1,3-thiazol-4-yl]chromen-2-one.
What is the SMILES notation for 3-[2-[(2-phenylmethoxyphenyl)methyldiazenyl]-1,3-thiazol-4-yl]chromen-2-one?
The canonical SMILES for 3-[2-[(2-phenylmethoxyphenyl)methyldiazenyl]-1,3-thiazol-4-yl]chromen-2-one is O=c1oc2ccccc2cc1-c1csc(/N=N/Cc2ccccc2OCc2ccccc2)n1.
What is the InChIKey of 3-[2-[(2-phenylmethoxyphenyl)methyldiazenyl]-1,3-thiazol-4-yl]chromen-2-one?
The InChIKey is OSAJLUYJUXYIGS-ORIPQNMZSA-N. The full InChI is InChI=1S/C26H19N3O3S/c30-25-21(14-19-10-4-7-13-24(19)32-25)22-17-33-26(28-22)29-27-15-20-11-5-6-12-23(20)31-16-18-8-2-1-3-9-18/h1-14,17H,15-16H2/b29-27+.
What are the key properties of 3-[2-[(2-phenylmethoxyphenyl)methyldiazenyl]-1,3-thiazol-4-yl]chromen-2-one?
3-[2-[(2-phenylmethoxyphenyl)methyldiazenyl]-1,3-thiazol-4-yl]chromen-2-one has a molecular weight of 453.52 g/mol, XLogP of 6.78, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2-phenylmethoxyphenyl)methyldiazenyl]-1,3-thiazol-4-yl]chromen-2-one is sourced from PubChem (CID 91899442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).