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

C19H12N4O4S — CID 91899438

IUPAC3-[2-[(4-nitrophenyl)methyldiazenyl]-1,3-thiazol-4-yl]chromen-2-one
SMILESO=c1oc2ccccc2cc1-c1csc(/N=N/Cc2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C19H12N4O4S/c24-18-15(9-13-3-1-2-4-17(13)27-18)16-11-28-19(21-16)22-20-10-12-5-7-14(8-6-12)23(25)26/h1-9,11H,10H2/b22-20+
InChIKeyLKSJZPGCWMWTIG-LSDHQDQOSA-N
MW392.40 g/mol
LogP5.11
Rot. Bonds5

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

3-[2-[(4-nitrophenyl)methyldiazenyl]-1,3-thiazol-4-yl]chromen-2-one (PubChem CID 91899438) has the molecular formula C19H12N4O4S and a molecular weight of 392.40 g/mol. Its IUPAC name is 3-[2-[(4-nitrophenyl)methyldiazenyl]-1,3-thiazol-4-yl]chromen-2-one.

Molecular Properties

Compound Name3-[2-[(4-nitrophenyl)methyldiazenyl]-1,3-thiazol-4-yl]chromen-2-one
PubChem CID91899438
Molecular FormulaC19H12N4O4S
Molecular Weight392.40 g/mol
Exact Mass392.06
IUPAC Name3-[2-[(4-nitrophenyl)methyldiazenyl]-1,3-thiazol-4-yl]chromen-2-one
SMILESO=c1oc2ccccc2cc1-c1csc(/N=N/Cc2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C19H12N4O4S/c24-18-15(9-13-3-1-2-4-17(13)27-18)16-11-28-19(21-16)22-20-10-12-5-7-14(8-6-12)23(25)26/h1-9,11H,10H2/b22-20+
InChIKeyLKSJZPGCWMWTIG-LSDHQDQOSA-N
XLogP5.11
TPSA110.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.40
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-Fluorophenyl)-3-(4-(6-nitro-2-oxo-2H-chromen-3-yl)thiazol-2-yl)urea (e31)
CID 91937704
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-[(4-Chlorophenyl)methyldiazenyl]-1,3-thiazol-4-yl]chromen-2-one
CID 91899435
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-(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-Aminoanilino)-4-thiazolyl]-1-benzopyran-2-one
CID 1075906
1-(3-Fluorophenyl)-3-(4-(2-oxo-2H-chromen-3-yl)thiazol-2-yl)thiourea (f1)
CID 91937708

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4-nitrophenyl)methyldiazenyl]-1,3-thiazol-4-yl]chromen-2-one?
The IUPAC name of 3-[2-[(4-nitrophenyl)methyldiazenyl]-1,3-thiazol-4-yl]chromen-2-one (CID 91899438) is 3-[2-[(4-nitrophenyl)methyldiazenyl]-1,3-thiazol-4-yl]chromen-2-one.
What is the SMILES notation for 3-[2-[(4-nitrophenyl)methyldiazenyl]-1,3-thiazol-4-yl]chromen-2-one?
The canonical SMILES for 3-[2-[(4-nitrophenyl)methyldiazenyl]-1,3-thiazol-4-yl]chromen-2-one is O=c1oc2ccccc2cc1-c1csc(/N=N/Cc2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of 3-[2-[(4-nitrophenyl)methyldiazenyl]-1,3-thiazol-4-yl]chromen-2-one?
The InChIKey is LKSJZPGCWMWTIG-LSDHQDQOSA-N. The full InChI is InChI=1S/C19H12N4O4S/c24-18-15(9-13-3-1-2-4-17(13)27-18)16-11-28-19(21-16)22-20-10-12-5-7-14(8-6-12)23(25)26/h1-9,11H,10H2/b22-20+.
What are the key properties of 3-[2-[(4-nitrophenyl)methyldiazenyl]-1,3-thiazol-4-yl]chromen-2-one?
3-[2-[(4-nitrophenyl)methyldiazenyl]-1,3-thiazol-4-yl]chromen-2-one has a molecular weight of 392.40 g/mol, XLogP of 5.11, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4-nitrophenyl)methyldiazenyl]-1,3-thiazol-4-yl]chromen-2-one is sourced from PubChem (CID 91899438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).