2-(1,3-benzodioxol-5-yl)-N-(6-bromo-1,3-benzothiazol-2-yl)quinoline-4-carboxamide

C24H14BrN3O3S — CID 3299436

IUPAC2-(1,3-benzodioxol-5-yl)-N-(6-bromo-1,3-benzothiazol-2-yl)quinoline-4-carboxamide
SMILESO=C(Nc1nc2ccc(Br)cc2s1)c1cc(-c2ccc3c(c2)OCO3)nc2ccccc12
InChIInChI=1S/C24H14BrN3O3S/c25-14-6-7-18-22(10-14)32-24(27-18)28-23(29)16-11-19(26-17-4-2-1-3-15(16)17)13-5-8-20-21(9-13)31-12-30-20/h1-11H,12H2,(H,27,28,29)
InChIKeyZYWJXWNHBHGYKE-UHFFFAOYSA-N
MW504.37 g/mol
LogP6.26
Rot. Bonds3

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

2-(1,3-benzodioxol-5-yl)-N-(6-bromo-1,3-benzothiazol-2-yl)quinoline-4-carboxamide (PubChem CID 3299436) has the molecular formula C24H14BrN3O3S and a molecular weight of 504.37 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-N-(6-bromo-1,3-benzothiazol-2-yl)quinoline-4-carboxamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-N-(6-bromo-1,3-benzothiazol-2-yl)quinoline-4-carboxamide
PubChem CID3299436
Molecular FormulaC24H14BrN3O3S
Molecular Weight504.37 g/mol
Exact Mass502.99
IUPAC Name2-(1,3-benzodioxol-5-yl)-N-(6-bromo-1,3-benzothiazol-2-yl)quinoline-4-carboxamide
SMILESO=C(Nc1nc2ccc(Br)cc2s1)c1cc(-c2ccc3c(c2)OCO3)nc2ccccc12
InChIInChI=1S/C24H14BrN3O3S/c25-14-6-7-18-22(10-14)32-24(27-18)28-23(29)16-11-19(26-17-4-2-1-3-15(16)17)13-5-8-20-21(9-13)31-12-30-20/h1-11H,12H2,(H,27,28,29)
InChIKeyZYWJXWNHBHGYKE-UHFFFAOYSA-N
XLogP6.26
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.37
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(6-bromo-1,3-benzothiazol-2-yl)-2-(4-ethoxyphenyl)quinoline-4-carboxamide
CID 4155578
2-(1,3-benzodioxol-5-yl)-N-(3,5-dichlorophenyl)quinoline-4-carboxamide
CID 5212111
N-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-chlorophenyl)quinoline-4-carboxamide
CID 4181016
N-(2-acetylphenyl)-2-(1,3-benzodioxol-5-yl)quinoline-4-carboxamide
CID 1261906
N-(6-fluoro-1,3-benzothiazol-2-yl)-2-phenylquinoline-4-carboxamide
CID 3252476
2-(1,3-benzodioxol-5-yl)-6-bromoquinoline-4-carboxylate
CID 4543838
2-(1,3-benzodioxol-5-yl)-N-(3-ethylphenyl)quinoline-4-carboxamide
CID 3540981
2-(1,3-benzodioxol-5-yl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]quinoline-4-carboxamide
CID 4306900
methyl 2-[[2-(1,3-benzodioxol-5-yl)quinoline-4-carbonyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 3265330
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-pyridin-4-ylquinoline-4-carboxamide
CID 17372199
2-[2-(1,3-benzodioxol-5-yl)quinolin-4-yl]acetic acid
CID 91665266
N-[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-yl]-2-(4-methoxyphenyl)quinoline-4-carboxamide
CID 2429429

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-(6-bromo-1,3-benzothiazol-2-yl)quinoline-4-carboxamide?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-(6-bromo-1,3-benzothiazol-2-yl)quinoline-4-carboxamide (CID 3299436) is 2-(1,3-benzodioxol-5-yl)-N-(6-bromo-1,3-benzothiazol-2-yl)quinoline-4-carboxamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-N-(6-bromo-1,3-benzothiazol-2-yl)quinoline-4-carboxamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-N-(6-bromo-1,3-benzothiazol-2-yl)quinoline-4-carboxamide is O=C(Nc1nc2ccc(Br)cc2s1)c1cc(-c2ccc3c(c2)OCO3)nc2ccccc12.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-N-(6-bromo-1,3-benzothiazol-2-yl)quinoline-4-carboxamide?
The InChIKey is ZYWJXWNHBHGYKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14BrN3O3S/c25-14-6-7-18-22(10-14)32-24(27-18)28-23(29)16-11-19(26-17-4-2-1-3-15(16)17)13-5-8-20-21(9-13)31-12-30-20/h1-11H,12H2,(H,27,28,29).
What are the key properties of 2-(1,3-benzodioxol-5-yl)-N-(6-bromo-1,3-benzothiazol-2-yl)quinoline-4-carboxamide?
2-(1,3-benzodioxol-5-yl)-N-(6-bromo-1,3-benzothiazol-2-yl)quinoline-4-carboxamide has a molecular weight of 504.37 g/mol, XLogP of 6.26, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-N-(6-bromo-1,3-benzothiazol-2-yl)quinoline-4-carboxamide is sourced from PubChem (CID 3299436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).