N-[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]-3-bromo-4-ethoxybenzamide

C22H16Br2N2O2S — CID 5168004

IUPACN-[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]-3-bromo-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)Nc2ccc(Br)cc2-c2nc3ccccc3s2)cc1Br
InChIInChI=1S/C22H16Br2N2O2S/c1-2-28-19-10-7-13(11-16(19)24)21(27)25-17-9-8-14(23)12-15(17)22-26-18-5-3-4-6-20(18)29-22/h3-12H,2H2,1H3,(H,25,27)
InChIKeyZGBITIFXAKIJEG-UHFFFAOYSA-N
MW532.26 g/mol
LogP7.14
Rot. Bonds5

About N-[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]-3-bromo-4-ethoxybenzamide

N-[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]-3-bromo-4-ethoxybenzamide (PubChem CID 5168004) has the molecular formula C22H16Br2N2O2S and a molecular weight of 532.26 g/mol. Its IUPAC name is N-[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]-3-bromo-4-ethoxybenzamide.

Molecular Properties

Compound NameN-[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]-3-bromo-4-ethoxybenzamide
PubChem CID5168004
Molecular FormulaC22H16Br2N2O2S
Molecular Weight532.26 g/mol
Exact Mass529.93
IUPAC NameN-[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]-3-bromo-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)Nc2ccc(Br)cc2-c2nc3ccccc3s2)cc1Br
InChIInChI=1S/C22H16Br2N2O2S/c1-2-28-19-10-7-13(11-16(19)24)21(27)25-17-9-8-14(23)12-15(17)22-26-18-5-3-4-6-20(18)29-22/h3-12H,2H2,1H3,(H,25,27)
InChIKeyZGBITIFXAKIJEG-UHFFFAOYSA-N
XLogP7.14
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.26
LogP ≤ 57.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]carbamothioyl]-3-chloro-4-ethoxybenzamide
CID 3290495
N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-3-bromo-4-ethoxybenzamide
CID 2263777
N-[[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]carbamothioyl]-3,4-dimethoxybenzamide
CID 3298136
N-[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]-3-chloro-4-ethoxybenzamide
CID 4517418
N-[2-(1,3-benzothiazol-2-yl)phenyl]-3-bromo-4-ethoxy-5-methoxybenzamide
CID 26181557
N-[2-(1,3-benzothiazol-2-yl)phenyl]-4-bromobenzamide
CID 2067806
N-[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]-3,4-dimethoxybenzamide
CID 4569294
N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-3-chloro-4-ethoxybenzamide
CID 3934866
N-[[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]carbamothioyl]-4-propoxybenzamide
CID 3379093
N-[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]-3-chloro-4-methoxybenzamide
CID 3994584
N-[2-(1,3-benzothiazol-2-yl)-4-iodophenyl]-4-propoxybenzamide
CID 3358025
4-amino-N-[2-(1,3-benzothiazol-2-yl)phenyl]-3-methylbenzamide
CID 123563775

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]-3-bromo-4-ethoxybenzamide?
The IUPAC name of N-[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]-3-bromo-4-ethoxybenzamide (CID 5168004) is N-[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]-3-bromo-4-ethoxybenzamide.
What is the SMILES notation for N-[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]-3-bromo-4-ethoxybenzamide?
The canonical SMILES for N-[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]-3-bromo-4-ethoxybenzamide is CCOc1ccc(C(=O)Nc2ccc(Br)cc2-c2nc3ccccc3s2)cc1Br.
What is the InChIKey of N-[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]-3-bromo-4-ethoxybenzamide?
The InChIKey is ZGBITIFXAKIJEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Br2N2O2S/c1-2-28-19-10-7-13(11-16(19)24)21(27)25-17-9-8-14(23)12-15(17)22-26-18-5-3-4-6-20(18)29-22/h3-12H,2H2,1H3,(H,25,27).
What are the key properties of N-[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]-3-bromo-4-ethoxybenzamide?
N-[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]-3-bromo-4-ethoxybenzamide has a molecular weight of 532.26 g/mol, XLogP of 7.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]-3-bromo-4-ethoxybenzamide is sourced from PubChem (CID 5168004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).