2-(2,4-dichlorophenyl)-N-(6-nitro-1,3-benzothiazol-2-yl)quinoline-4-carboxamide

C23H12Cl2N4O3S — CID 5176488

IUPAC2-(2,4-dichlorophenyl)-N-(6-nitro-1,3-benzothiazol-2-yl)quinoline-4-carboxamide
SMILESO=C(Nc1nc2ccc([N+](=O)[O-])cc2s1)c1cc(-c2ccc(Cl)cc2Cl)nc2ccccc12
InChIInChI=1S/C23H12Cl2N4O3S/c24-12-5-7-15(17(25)9-12)20-11-16(14-3-1-2-4-18(14)26-20)22(30)28-23-27-19-8-6-13(29(31)32)10-21(19)33-23/h1-11H,(H,27,28,30)
InChIKeyHHQWXLMNBUJPQD-UHFFFAOYSA-N
MW495.35 g/mol
LogP6.98
Rot. Bonds4

About 2-(2,4-dichlorophenyl)-N-(6-nitro-1,3-benzothiazol-2-yl)quinoline-4-carboxamide

2-(2,4-dichlorophenyl)-N-(6-nitro-1,3-benzothiazol-2-yl)quinoline-4-carboxamide (PubChem CID 5176488) has the molecular formula C23H12Cl2N4O3S and a molecular weight of 495.35 g/mol. Its IUPAC name is 2-(2,4-dichlorophenyl)-N-(6-nitro-1,3-benzothiazol-2-yl)quinoline-4-carboxamide.

Molecular Properties

Compound Name2-(2,4-dichlorophenyl)-N-(6-nitro-1,3-benzothiazol-2-yl)quinoline-4-carboxamide
PubChem CID5176488
Molecular FormulaC23H12Cl2N4O3S
Molecular Weight495.35 g/mol
Exact Mass494.00
IUPAC Name2-(2,4-dichlorophenyl)-N-(6-nitro-1,3-benzothiazol-2-yl)quinoline-4-carboxamide
SMILESO=C(Nc1nc2ccc([N+](=O)[O-])cc2s1)c1cc(-c2ccc(Cl)cc2Cl)nc2ccccc12
InChIInChI=1S/C23H12Cl2N4O3S/c24-12-5-7-15(17(25)9-12)20-11-16(14-3-1-2-4-18(14)26-20)22(30)28-23-27-19-8-6-13(29(31)32)10-21(19)33-23/h1-11H,(H,27,28,30)
InChIKeyHHQWXLMNBUJPQD-UHFFFAOYSA-N
XLogP6.98
TPSA98.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.35
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-chlorophenyl)quinoline-4-carboxamide
CID 4181016
2-(2,4-dichlorophenyl)-N-(2-nitrophenyl)quinoline-4-carboxamide
CID 3565307
2-(4-ethoxyphenyl)-N-(6-nitro-1,3-benzothiazol-2-yl)quinoline-4-carboxamide
CID 5054571
5-chloro-N-(6-nitro-1,3-benzothiazol-2-yl)naphthalene-1-carboxamide
CID 19629690
N-(6-chloro-1,3-benzothiazol-2-yl)-2,4-dinitrobenzamide
CID 2337296
N-(6-chloro-1,3-benzothiazol-2-yl)-2-(5-methylthiophen-2-yl)quinoline-4-carboxamide
CID 4167956
2-bromo-N-(6-chloro-1,3-benzothiazol-2-yl)-5-nitrobenzamide
CID 4506378
N-(2-chlorophenyl)-2-(2,4-dichlorophenyl)quinoline-4-carboxamide
CID 3131012
2-[(6-nitro-1,3-benzothiazol-2-yl)carbamoyl]benzoate
CID 7329698
2-chloro-N-(5-nitro-1,3-benzothiazol-2-yl)benzamide
CID 16850432
2-(2,4-dichlorophenoxy)-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide
CID 4126350
2-(2-chlorophenyl)-N-(3-nitrophenyl)quinoline-4-carboxamide
CID 1220548

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenyl)-N-(6-nitro-1,3-benzothiazol-2-yl)quinoline-4-carboxamide?
The IUPAC name of 2-(2,4-dichlorophenyl)-N-(6-nitro-1,3-benzothiazol-2-yl)quinoline-4-carboxamide (CID 5176488) is 2-(2,4-dichlorophenyl)-N-(6-nitro-1,3-benzothiazol-2-yl)quinoline-4-carboxamide.
What is the SMILES notation for 2-(2,4-dichlorophenyl)-N-(6-nitro-1,3-benzothiazol-2-yl)quinoline-4-carboxamide?
The canonical SMILES for 2-(2,4-dichlorophenyl)-N-(6-nitro-1,3-benzothiazol-2-yl)quinoline-4-carboxamide is O=C(Nc1nc2ccc([N+](=O)[O-])cc2s1)c1cc(-c2ccc(Cl)cc2Cl)nc2ccccc12.
What is the InChIKey of 2-(2,4-dichlorophenyl)-N-(6-nitro-1,3-benzothiazol-2-yl)quinoline-4-carboxamide?
The InChIKey is HHQWXLMNBUJPQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H12Cl2N4O3S/c24-12-5-7-15(17(25)9-12)20-11-16(14-3-1-2-4-18(14)26-20)22(30)28-23-27-19-8-6-13(29(31)32)10-21(19)33-23/h1-11H,(H,27,28,30).
What are the key properties of 2-(2,4-dichlorophenyl)-N-(6-nitro-1,3-benzothiazol-2-yl)quinoline-4-carboxamide?
2-(2,4-dichlorophenyl)-N-(6-nitro-1,3-benzothiazol-2-yl)quinoline-4-carboxamide has a molecular weight of 495.35 g/mol, XLogP of 6.98, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorophenyl)-N-(6-nitro-1,3-benzothiazol-2-yl)quinoline-4-carboxamide is sourced from PubChem (CID 5176488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).