6-bromo-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)quinoline-4-carboxamide

C24H14BrF2N3O2S — CID 2541502

IUPAC6-bromo-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)quinoline-4-carboxamide
SMILESCOc1ccc(-c2cc(C(=O)Nc3nc4c(F)cc(F)cc4s3)c3cc(Br)ccc3n2)cc1
InChIInChI=1S/C24H14BrF2N3O2S/c1-32-15-5-2-12(3-6-15)20-11-17(16-8-13(25)4-7-19(16)28-20)23(31)30-24-29-22-18(27)9-14(26)10-21(22)33-24/h2-11H,1H3,(H,29,30,31)
InChIKeySPYPKJOJTIQFJA-UHFFFAOYSA-N
MW526.36 g/mol
LogP6.81
Rot. Bonds4

About 6-bromo-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)quinoline-4-carboxamide

6-bromo-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)quinoline-4-carboxamide (PubChem CID 2541502) has the molecular formula C24H14BrF2N3O2S and a molecular weight of 526.36 g/mol. Its IUPAC name is 6-bromo-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)quinoline-4-carboxamide.

Molecular Properties

Compound Name6-bromo-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)quinoline-4-carboxamide
PubChem CID2541502
Molecular FormulaC24H14BrF2N3O2S
Molecular Weight526.36 g/mol
Exact Mass525.00
IUPAC Name6-bromo-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)quinoline-4-carboxamide
SMILESCOc1ccc(-c2cc(C(=O)Nc3nc4c(F)cc(F)cc4s3)c3cc(Br)ccc3n2)cc1
InChIInChI=1S/C24H14BrF2N3O2S/c1-32-15-5-2-12(3-6-15)20-11-17(16-8-13(25)4-7-19(16)28-20)23(31)30-24-29-22-18(27)9-14(26)10-21(22)33-24/h2-11H,1H3,(H,29,30,31)
InChIKeySPYPKJOJTIQFJA-UHFFFAOYSA-N
XLogP6.81
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.36
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2,5-dimethoxybenzamide
CID 16848813
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-3-methoxybenzamide
CID 5131349
methyl 2-[[6-bromo-2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
CID 3580852
N-(6-bromo-1,3-benzothiazol-2-yl)-2-(4-ethoxyphenyl)quinoline-4-carboxamide
CID 4155578
2-(4-methylphenyl)-N-(4,5,6-trifluoro-1,3-benzothiazol-2-yl)quinoline-4-carboxamide
CID 2388075
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(4-methoxyphenyl)quinoline-4-carboxamide
CID 4111073
N-(2,4-dibromophenyl)-2-(4-methoxyphenyl)quinoline-4-carboxamide
CID 4056955
propan-2-yl 6-bromo-2-(4-methoxyphenyl)quinoline-4-carboxylate
CID 1379079
6-bromo-2-(4-chlorophenyl)-N-[5-methyl-4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]quinoline-4-carboxamide
CID 4649671
N-(6-fluoro-1,3-benzothiazol-2-yl)-2-phenylquinoline-4-carboxamide
CID 3252476
5-bromo-2-methoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 1341416
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-(3-methoxyphenoxy)acetamide
CID 43989031

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)quinoline-4-carboxamide?
The IUPAC name of 6-bromo-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)quinoline-4-carboxamide (CID 2541502) is 6-bromo-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)quinoline-4-carboxamide.
What is the SMILES notation for 6-bromo-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)quinoline-4-carboxamide?
The canonical SMILES for 6-bromo-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)quinoline-4-carboxamide is COc1ccc(-c2cc(C(=O)Nc3nc4c(F)cc(F)cc4s3)c3cc(Br)ccc3n2)cc1.
What is the InChIKey of 6-bromo-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)quinoline-4-carboxamide?
The InChIKey is SPYPKJOJTIQFJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14BrF2N3O2S/c1-32-15-5-2-12(3-6-15)20-11-17(16-8-13(25)4-7-19(16)28-20)23(31)30-24-29-22-18(27)9-14(26)10-21(22)33-24/h2-11H,1H3,(H,29,30,31).
What are the key properties of 6-bromo-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)quinoline-4-carboxamide?
6-bromo-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)quinoline-4-carboxamide has a molecular weight of 526.36 g/mol, XLogP of 6.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)quinoline-4-carboxamide is sourced from PubChem (CID 2541502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).