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

C20H15N3O3S — CID 91899431

IUPAC3-[2-[(3-methoxyphenyl)methyldiazenyl]-1,3-thiazol-4-yl]chromen-2-one
SMILESCOc1cccc(C/N=N/c2nc(-c3cc4ccccc4oc3=O)cs2)c1
InChIInChI=1S/C20H15N3O3S/c1-25-15-7-4-5-13(9-15)11-21-23-20-22-17(12-27-20)16-10-14-6-2-3-8-18(14)26-19(16)24/h2-10,12H,11H2,1H3/b23-21+
InChIKeyFEUPNLRQHKSOQV-XTQSDGFTSA-N
MW377.43 g/mol
LogP5.21
Rot. Bonds5

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

3-[2-[(3-methoxyphenyl)methyldiazenyl]-1,3-thiazol-4-yl]chromen-2-one (PubChem CID 91899431) has the molecular formula C20H15N3O3S and a molecular weight of 377.43 g/mol. Its IUPAC name is 3-[2-[(3-methoxyphenyl)methyldiazenyl]-1,3-thiazol-4-yl]chromen-2-one.

Molecular Properties

Compound Name3-[2-[(3-methoxyphenyl)methyldiazenyl]-1,3-thiazol-4-yl]chromen-2-one
PubChem CID91899431
Molecular FormulaC20H15N3O3S
Molecular Weight377.43 g/mol
Exact Mass377.08
IUPAC Name3-[2-[(3-methoxyphenyl)methyldiazenyl]-1,3-thiazol-4-yl]chromen-2-one
SMILESCOc1cccc(C/N=N/c2nc(-c3cc4ccccc4oc3=O)cs2)c1
InChIInChI=1S/C20H15N3O3S/c1-25-15-7-4-5-13(9-15)11-21-23-20-22-17(12-27-20)16-10-14-6-2-3-8-18(14)26-19(16)24/h2-10,12H,11H2,1H3/b23-21+
InChIKeyFEUPNLRQHKSOQV-XTQSDGFTSA-N
XLogP5.21
TPSA77.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.43
LogP ≤ 55.21
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-[(3-methoxyphenyl)methyldiazenyl]-1,3-thiazol-4-yl]chromen-2-one?
The IUPAC name of 3-[2-[(3-methoxyphenyl)methyldiazenyl]-1,3-thiazol-4-yl]chromen-2-one (CID 91899431) is 3-[2-[(3-methoxyphenyl)methyldiazenyl]-1,3-thiazol-4-yl]chromen-2-one.
What is the SMILES notation for 3-[2-[(3-methoxyphenyl)methyldiazenyl]-1,3-thiazol-4-yl]chromen-2-one?
The canonical SMILES for 3-[2-[(3-methoxyphenyl)methyldiazenyl]-1,3-thiazol-4-yl]chromen-2-one is COc1cccc(C/N=N/c2nc(-c3cc4ccccc4oc3=O)cs2)c1.
What is the InChIKey of 3-[2-[(3-methoxyphenyl)methyldiazenyl]-1,3-thiazol-4-yl]chromen-2-one?
The InChIKey is FEUPNLRQHKSOQV-XTQSDGFTSA-N. The full InChI is InChI=1S/C20H15N3O3S/c1-25-15-7-4-5-13(9-15)11-21-23-20-22-17(12-27-20)16-10-14-6-2-3-8-18(14)26-19(16)24/h2-10,12H,11H2,1H3/b23-21+.
What are the key properties of 3-[2-[(3-methoxyphenyl)methyldiazenyl]-1,3-thiazol-4-yl]chromen-2-one?
3-[2-[(3-methoxyphenyl)methyldiazenyl]-1,3-thiazol-4-yl]chromen-2-one has a molecular weight of 377.43 g/mol, XLogP of 5.21, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3-methoxyphenyl)methyldiazenyl]-1,3-thiazol-4-yl]chromen-2-one is sourced from PubChem (CID 91899431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).