2-(4-methylphenyl)-N-(4,5,6-trifluoro-1,3-benzothiazol-2-yl)quinoline-4-carboxamide

C24H14F3N3OS — CID 2388075

IUPAC2-(4-methylphenyl)-N-(4,5,6-trifluoro-1,3-benzothiazol-2-yl)quinoline-4-carboxamide
SMILESCc1ccc(-c2cc(C(=O)Nc3nc4c(F)c(F)c(F)cc4s3)c3ccccc3n2)cc1
InChIInChI=1S/C24H14F3N3OS/c1-12-6-8-13(9-7-12)18-10-15(14-4-2-3-5-17(14)28-18)23(31)30-24-29-22-19(32-24)11-16(25)20(26)21(22)27/h2-11H,1H3,(H,29,30,31)
InChIKeyDJNMRUXUBUONFC-UHFFFAOYSA-N
MW449.46 g/mol
LogP6.49
Rot. Bonds3

About 2-(4-methylphenyl)-N-(4,5,6-trifluoro-1,3-benzothiazol-2-yl)quinoline-4-carboxamide

2-(4-methylphenyl)-N-(4,5,6-trifluoro-1,3-benzothiazol-2-yl)quinoline-4-carboxamide (PubChem CID 2388075) has the molecular formula C24H14F3N3OS and a molecular weight of 449.46 g/mol. Its IUPAC name is 2-(4-methylphenyl)-N-(4,5,6-trifluoro-1,3-benzothiazol-2-yl)quinoline-4-carboxamide.

Molecular Properties

Compound Name2-(4-methylphenyl)-N-(4,5,6-trifluoro-1,3-benzothiazol-2-yl)quinoline-4-carboxamide
PubChem CID2388075
Molecular FormulaC24H14F3N3OS
Molecular Weight449.46 g/mol
Exact Mass449.08
IUPAC Name2-(4-methylphenyl)-N-(4,5,6-trifluoro-1,3-benzothiazol-2-yl)quinoline-4-carboxamide
SMILESCc1ccc(-c2cc(C(=O)Nc3nc4c(F)c(F)c(F)cc4s3)c3ccccc3n2)cc1
InChIInChI=1S/C24H14F3N3OS/c1-12-6-8-13(9-7-12)18-10-15(14-4-2-3-5-17(14)28-18)23(31)30-24-29-22-19(32-24)11-16(25)20(26)21(22)27/h2-11H,1H3,(H,29,30,31)
InChIKeyDJNMRUXUBUONFC-UHFFFAOYSA-N
XLogP6.49
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.46
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-(6-fluoro-1,3-benzothiazol-2-yl)-2-phenylquinoline-4-carboxamide
CID 3252476
N-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-chlorophenyl)quinoline-4-carboxamide
CID 4181016
N-(3,4-difluorophenyl)-2-(4-methylphenyl)quinoline-4-carboxamide
CID 1012287
N-(2-acetamido-1,3-benzothiazol-5-yl)-2-(4-fluorophenyl)quinoline-4-carboxamide
CID 46328665
2-phenyl-N-(5-thia-3-azatetracyclo[6.6.1.02,6.011,15]pentadeca-1(14),2(6),3,7,11(15),12-hexaen-4-yl)quinoline-4-carboxamide
CID 4524436
2-(4-methylphenyl)-N-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)quinoline-4-carboxamide
CID 55810221
N-(4-acetamidophenyl)-2-(4-methylphenyl)quinoline-4-carboxamide
CID 4863526
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2-(4-fluorophenyl)quinoline-4-carboxamide
CID 16547328
2-(4-methylphenyl)-N-(1,2-oxazol-3-yl)quinoline-4-carboxamide
CID 17285283
2-(4-methylphenyl)-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]quinoline-4-carboxamide
CID 2353992
2-(4-chlorophenyl)-N-[6-(difluoromethylsulfanyl)-1,3-benzothiazol-2-yl]quinoline-4-carboxamide
CID 2378725
2-(4-fluorophenyl)-N-(1,3-thiazol-2-yl)quinoline-4-carboxamide
CID 2322249

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-N-(4,5,6-trifluoro-1,3-benzothiazol-2-yl)quinoline-4-carboxamide?
The IUPAC name of 2-(4-methylphenyl)-N-(4,5,6-trifluoro-1,3-benzothiazol-2-yl)quinoline-4-carboxamide (CID 2388075) is 2-(4-methylphenyl)-N-(4,5,6-trifluoro-1,3-benzothiazol-2-yl)quinoline-4-carboxamide.
What is the SMILES notation for 2-(4-methylphenyl)-N-(4,5,6-trifluoro-1,3-benzothiazol-2-yl)quinoline-4-carboxamide?
The canonical SMILES for 2-(4-methylphenyl)-N-(4,5,6-trifluoro-1,3-benzothiazol-2-yl)quinoline-4-carboxamide is Cc1ccc(-c2cc(C(=O)Nc3nc4c(F)c(F)c(F)cc4s3)c3ccccc3n2)cc1.
What is the InChIKey of 2-(4-methylphenyl)-N-(4,5,6-trifluoro-1,3-benzothiazol-2-yl)quinoline-4-carboxamide?
The InChIKey is DJNMRUXUBUONFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14F3N3OS/c1-12-6-8-13(9-7-12)18-10-15(14-4-2-3-5-17(14)28-18)23(31)30-24-29-22-19(32-24)11-16(25)20(26)21(22)27/h2-11H,1H3,(H,29,30,31).
What are the key properties of 2-(4-methylphenyl)-N-(4,5,6-trifluoro-1,3-benzothiazol-2-yl)quinoline-4-carboxamide?
2-(4-methylphenyl)-N-(4,5,6-trifluoro-1,3-benzothiazol-2-yl)quinoline-4-carboxamide has a molecular weight of 449.46 g/mol, XLogP of 6.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-N-(4,5,6-trifluoro-1,3-benzothiazol-2-yl)quinoline-4-carboxamide is sourced from PubChem (CID 2388075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).