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

C19H12ClN3O2S — CID 91899435

IUPAC3-[2-[(4-chlorophenyl)methyldiazenyl]-1,3-thiazol-4-yl]chromen-2-one
SMILESO=c1oc2ccccc2cc1-c1csc(/N=N/Cc2ccc(Cl)cc2)n1
InChIInChI=1S/C19H12ClN3O2S/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+
InChIKeyCIWWJRAZAIHSOW-XTQSDGFTSA-N
MW381.84 g/mol
LogP5.85
Rot. Bonds4

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

3-[2-[(4-chlorophenyl)methyldiazenyl]-1,3-thiazol-4-yl]chromen-2-one (PubChem CID 91899435) has the molecular formula C19H12ClN3O2S and a molecular weight of 381.84 g/mol. Its IUPAC name is 3-[2-[(4-chlorophenyl)methyldiazenyl]-1,3-thiazol-4-yl]chromen-2-one.

Molecular Properties

Compound Name3-[2-[(4-chlorophenyl)methyldiazenyl]-1,3-thiazol-4-yl]chromen-2-one
PubChem CID91899435
Molecular FormulaC19H12ClN3O2S
Molecular Weight381.84 g/mol
Exact Mass381.03
IUPAC Name3-[2-[(4-chlorophenyl)methyldiazenyl]-1,3-thiazol-4-yl]chromen-2-one
SMILESO=c1oc2ccccc2cc1-c1csc(/N=N/Cc2ccc(Cl)cc2)n1
InChIInChI=1S/C19H12ClN3O2S/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+
InChIKeyCIWWJRAZAIHSOW-XTQSDGFTSA-N
XLogP5.85
TPSA67.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.84
LogP ≤ 55.85
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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Related Compounds

(E)-3-(2-(2-((2-amino-4-chlorophenyl)(phenyl)methylene)hydrazinyl)thiazol-4-yl)-2H-chromen-2-one (6m)
CID 123131600
3-[2-[(3-Methoxyphenyl)methyldiazenyl]-1,3-thiazol-4-yl]chromen-2-one
CID 91899431
3-[2-[(4-Methoxyphenyl)methyldiazenyl]-1,3-thiazol-4-yl]chromen-2-one
CID 91899432
3-[2-[(2-Chlorophenyl)methyldiazenyl]-1,3-thiazol-4-yl]chromen-2-one
CID 91899433
3-[2-[(3-Chlorophenyl)methyldiazenyl]-1,3-thiazol-4-yl]chromen-2-one
CID 91899434
3-[2-[(3-Bromophenyl)methyldiazenyl]-1,3-thiazol-4-yl]chromen-2-one
CID 91899436
3-[2-[(4-Bromophenyl)methyldiazenyl]-1,3-thiazol-4-yl]chromen-2-one
CID 91899437
3-[2-[(4-Nitrophenyl)methyldiazenyl]-1,3-thiazol-4-yl]chromen-2-one
CID 91899438
3-[2-[[4-(Dimethylamino)phenyl]methyldiazenyl]-1,3-thiazol-4-yl]chromen-2-one
CID 91899439
3-[2-[(2-Phenylmethoxyphenyl)methyldiazenyl]-1,3-thiazol-4-yl]chromen-2-one
CID 91899442
3-(2-{[4-(4-chlorophenyl)-1,3-thiazol-2-yl]methyl}-1,3-thiazol-4-yl)-2H-chromen-2-one
CID 2142152
3-(2-(2-cyclohexylidenehydrazinyl)thiazol-4-yl)-2H-chromen-2-one
CID 2851169

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4-chlorophenyl)methyldiazenyl]-1,3-thiazol-4-yl]chromen-2-one?
The IUPAC name of 3-[2-[(4-chlorophenyl)methyldiazenyl]-1,3-thiazol-4-yl]chromen-2-one (CID 91899435) is 3-[2-[(4-chlorophenyl)methyldiazenyl]-1,3-thiazol-4-yl]chromen-2-one.
What is the SMILES notation for 3-[2-[(4-chlorophenyl)methyldiazenyl]-1,3-thiazol-4-yl]chromen-2-one?
The canonical SMILES for 3-[2-[(4-chlorophenyl)methyldiazenyl]-1,3-thiazol-4-yl]chromen-2-one is O=c1oc2ccccc2cc1-c1csc(/N=N/Cc2ccc(Cl)cc2)n1.
What is the InChIKey of 3-[2-[(4-chlorophenyl)methyldiazenyl]-1,3-thiazol-4-yl]chromen-2-one?
The InChIKey is CIWWJRAZAIHSOW-XTQSDGFTSA-N. The full InChI is InChI=1S/C19H12ClN3O2S/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-chlorophenyl)methyldiazenyl]-1,3-thiazol-4-yl]chromen-2-one?
3-[2-[(4-chlorophenyl)methyldiazenyl]-1,3-thiazol-4-yl]chromen-2-one has a molecular weight of 381.84 g/mol, XLogP of 5.85, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4-chlorophenyl)methyldiazenyl]-1,3-thiazol-4-yl]chromen-2-one is sourced from PubChem (CID 91899435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).