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

C25H18BrN3O2S — CID 4155578

IUPACN-(6-bromo-1,3-benzothiazol-2-yl)-2-(4-ethoxyphenyl)quinoline-4-carboxamide
SMILESCCOc1ccc(-c2cc(C(=O)Nc3nc4ccc(Br)cc4s3)c3ccccc3n2)cc1
InChIInChI=1S/C25H18BrN3O2S/c1-2-31-17-10-7-15(8-11-17)22-14-19(18-5-3-4-6-20(18)27-22)24(30)29-25-28-21-12-9-16(26)13-23(21)32-25/h3-14H,2H2,1H3,(H,28,29,30)
InChIKeyDVAINHRLCDLPFO-UHFFFAOYSA-N
MW504.41 g/mol
LogP6.93
Rot. Bonds5

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

N-(6-bromo-1,3-benzothiazol-2-yl)-2-(4-ethoxyphenyl)quinoline-4-carboxamide (PubChem CID 4155578) has the molecular formula C25H18BrN3O2S and a molecular weight of 504.41 g/mol. Its IUPAC name is N-(6-bromo-1,3-benzothiazol-2-yl)-2-(4-ethoxyphenyl)quinoline-4-carboxamide.

Molecular Properties

Compound NameN-(6-bromo-1,3-benzothiazol-2-yl)-2-(4-ethoxyphenyl)quinoline-4-carboxamide
PubChem CID4155578
Molecular FormulaC25H18BrN3O2S
Molecular Weight504.41 g/mol
Exact Mass503.03
IUPAC NameN-(6-bromo-1,3-benzothiazol-2-yl)-2-(4-ethoxyphenyl)quinoline-4-carboxamide
SMILESCCOc1ccc(-c2cc(C(=O)Nc3nc4ccc(Br)cc4s3)c3ccccc3n2)cc1
InChIInChI=1S/C25H18BrN3O2S/c1-2-31-17-10-7-15(8-11-17)22-14-19(18-5-3-4-6-20(18)27-22)24(30)29-25-28-21-12-9-16(26)13-23(21)32-25/h3-14H,2H2,1H3,(H,28,29,30)
InChIKeyDVAINHRLCDLPFO-UHFFFAOYSA-N
XLogP6.93
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.41
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-ethoxyphenyl)-N-(6-nitro-1,3-benzothiazol-2-yl)quinoline-4-carboxamide
CID 5054571
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(3-methoxyphenyl)quinoline-4-carboxamide
CID 4625982
2-(1,3-benzodioxol-5-yl)-N-(6-bromo-1,3-benzothiazol-2-yl)quinoline-4-carboxamide
CID 3299436
N-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-chlorophenyl)quinoline-4-carboxamide
CID 4181016
N-(2,6-diethylphenyl)-2-(4-ethoxyphenyl)quinoline-4-carboxamide
CID 3426683
N-(6-fluoro-1,3-benzothiazol-2-yl)-2-phenylquinoline-4-carboxamide
CID 3252476
2-(4-ethoxyphenyl)-N-(4-naphthalen-1-yl-1,3-thiazol-2-yl)quinoline-4-carboxamide
CID 4649173
N-(2,6-dichlorophenyl)-2-(4-ethoxyphenyl)quinoline-4-carboxamide
CID 4278019
2-(4-chlorophenyl)-N-(4-ethoxyphenyl)quinoline-4-carboxamide
CID 3128623
2-(4-ethoxyphenyl)-N-(3-methyl-2-pyridinyl)quinoline-4-carboxamide
CID 1358364
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-(4-methoxyphenyl)quinoline-4-carboxamide
CID 4111073
dimethyl 5-[[2-(4-ethoxyphenyl)quinoline-4-carbonyl]amino]benzene-1,3-dicarboxylate
CID 1291458

Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-2-(4-ethoxyphenyl)quinoline-4-carboxamide?
The IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-2-(4-ethoxyphenyl)quinoline-4-carboxamide (CID 4155578) is N-(6-bromo-1,3-benzothiazol-2-yl)-2-(4-ethoxyphenyl)quinoline-4-carboxamide.
What is the SMILES notation for N-(6-bromo-1,3-benzothiazol-2-yl)-2-(4-ethoxyphenyl)quinoline-4-carboxamide?
The canonical SMILES for N-(6-bromo-1,3-benzothiazol-2-yl)-2-(4-ethoxyphenyl)quinoline-4-carboxamide is CCOc1ccc(-c2cc(C(=O)Nc3nc4ccc(Br)cc4s3)c3ccccc3n2)cc1.
What is the InChIKey of N-(6-bromo-1,3-benzothiazol-2-yl)-2-(4-ethoxyphenyl)quinoline-4-carboxamide?
The InChIKey is DVAINHRLCDLPFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18BrN3O2S/c1-2-31-17-10-7-15(8-11-17)22-14-19(18-5-3-4-6-20(18)27-22)24(30)29-25-28-21-12-9-16(26)13-23(21)32-25/h3-14H,2H2,1H3,(H,28,29,30).
What are the key properties of N-(6-bromo-1,3-benzothiazol-2-yl)-2-(4-ethoxyphenyl)quinoline-4-carboxamide?
N-(6-bromo-1,3-benzothiazol-2-yl)-2-(4-ethoxyphenyl)quinoline-4-carboxamide has a molecular weight of 504.41 g/mol, XLogP of 6.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-bromo-1,3-benzothiazol-2-yl)-2-(4-ethoxyphenyl)quinoline-4-carboxamide is sourced from PubChem (CID 4155578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).