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

C19H12BrN3O2S — CID 91899437

IUPAC3-[2-[(4-bromophenyl)methyldiazenyl]-1,3-thiazol-4-yl]chromen-2-one
SMILESO=c1oc2ccccc2cc1-c1csc(/N=N/Cc2ccc(Br)cc2)n1
InChIInChI=1S/C19H12BrN3O2S/c20-14-7-5-12(6-8-14)10-21-23-19-22-16(11-26-19)15-9-13-3-1-2-4-17(13)25-18(15)24/h1-9,11H,10H2/b23-21+
InChIKeyJDFRTOIDLABRHQ-XTQSDGFTSA-N
MW426.30 g/mol
LogP5.96
Rot. Bonds4

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

3-[2-[(4-bromophenyl)methyldiazenyl]-1,3-thiazol-4-yl]chromen-2-one (PubChem CID 91899437) has the molecular formula C19H12BrN3O2S and a molecular weight of 426.30 g/mol. Its IUPAC name is 3-[2-[(4-bromophenyl)methyldiazenyl]-1,3-thiazol-4-yl]chromen-2-one.

Molecular Properties

Compound Name3-[2-[(4-bromophenyl)methyldiazenyl]-1,3-thiazol-4-yl]chromen-2-one
PubChem CID91899437
Molecular FormulaC19H12BrN3O2S
Molecular Weight426.30 g/mol
Exact Mass424.98
IUPAC Name3-[2-[(4-bromophenyl)methyldiazenyl]-1,3-thiazol-4-yl]chromen-2-one
SMILESO=c1oc2ccccc2cc1-c1csc(/N=N/Cc2ccc(Br)cc2)n1
InChIInChI=1S/C19H12BrN3O2S/c20-14-7-5-12(6-8-14)10-21-23-19-22-16(11-26-19)15-9-13-3-1-2-4-17(13)25-18(15)24/h1-9,11H,10H2/b23-21+
InChIKeyJDFRTOIDLABRHQ-XTQSDGFTSA-N
XLogP5.96
TPSA67.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.30
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[(4-bromophenyl)methyldiazenyl]-1,3-thiazol-4-yl]chromen-2-one?
The IUPAC name of 3-[2-[(4-bromophenyl)methyldiazenyl]-1,3-thiazol-4-yl]chromen-2-one (CID 91899437) is 3-[2-[(4-bromophenyl)methyldiazenyl]-1,3-thiazol-4-yl]chromen-2-one.
What is the SMILES notation for 3-[2-[(4-bromophenyl)methyldiazenyl]-1,3-thiazol-4-yl]chromen-2-one?
The canonical SMILES for 3-[2-[(4-bromophenyl)methyldiazenyl]-1,3-thiazol-4-yl]chromen-2-one is O=c1oc2ccccc2cc1-c1csc(/N=N/Cc2ccc(Br)cc2)n1.
What is the InChIKey of 3-[2-[(4-bromophenyl)methyldiazenyl]-1,3-thiazol-4-yl]chromen-2-one?
The InChIKey is JDFRTOIDLABRHQ-XTQSDGFTSA-N. The full InChI is InChI=1S/C19H12BrN3O2S/c20-14-7-5-12(6-8-14)10-21-23-19-22-16(11-26-19)15-9-13-3-1-2-4-17(13)25-18(15)24/h1-9,11H,10H2/b23-21+.
What are the key properties of 3-[2-[(4-bromophenyl)methyldiazenyl]-1,3-thiazol-4-yl]chromen-2-one?
3-[2-[(4-bromophenyl)methyldiazenyl]-1,3-thiazol-4-yl]chromen-2-one has a molecular weight of 426.30 g/mol, XLogP of 5.96, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4-bromophenyl)methyldiazenyl]-1,3-thiazol-4-yl]chromen-2-one is sourced from PubChem (CID 91899437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).