2-(2-bromo-4-phenylphenoxy)-N-(6-propoxy-1,3-benzothiazol-2-yl)acetamide

C24H21BrN2O3S — CID 19213758

IUPAC2-(2-bromo-4-phenylphenoxy)-N-(6-propoxy-1,3-benzothiazol-2-yl)acetamide
SMILESCCCOc1ccc2nc(NC(=O)COc3ccc(-c4ccccc4)cc3Br)sc2c1
InChIInChI=1S/C24H21BrN2O3S/c1-2-12-29-18-9-10-20-22(14-18)31-24(26-20)27-23(28)15-30-21-11-8-17(13-19(21)25)16-6-4-3-5-7-16/h3-11,13-14H,2,12,15H2,1H3,(H,26,27,28)
InChIKeyFRZGRPMWEDRJGE-UHFFFAOYSA-N
MW497.41 g/mol
LogP6.53
Rot. Bonds8

About 2-(2-bromo-4-phenylphenoxy)-N-(6-propoxy-1,3-benzothiazol-2-yl)acetamide

2-(2-bromo-4-phenylphenoxy)-N-(6-propoxy-1,3-benzothiazol-2-yl)acetamide (PubChem CID 19213758) has the molecular formula C24H21BrN2O3S and a molecular weight of 497.41 g/mol. Its IUPAC name is 2-(2-bromo-4-phenylphenoxy)-N-(6-propoxy-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-(2-bromo-4-phenylphenoxy)-N-(6-propoxy-1,3-benzothiazol-2-yl)acetamide
PubChem CID19213758
Molecular FormulaC24H21BrN2O3S
Molecular Weight497.41 g/mol
Exact Mass496.05
IUPAC Name2-(2-bromo-4-phenylphenoxy)-N-(6-propoxy-1,3-benzothiazol-2-yl)acetamide
SMILESCCCOc1ccc2nc(NC(=O)COc3ccc(-c4ccccc4)cc3Br)sc2c1
InChIInChI=1S/C24H21BrN2O3S/c1-2-12-29-18-9-10-20-22(14-18)31-24(26-20)27-23(28)15-30-21-11-8-17(13-19(21)25)16-6-4-3-5-7-16/h3-11,13-14H,2,12,15H2,1H3,(H,26,27,28)
InChIKeyFRZGRPMWEDRJGE-UHFFFAOYSA-N
XLogP6.53
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.41
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-bromophenoxy)-N-(6-butoxy-1,3-benzothiazol-2-yl)acetamide
CID 19218244
2-(2-methylphenoxy)-N-(6-propoxy-1,3-benzothiazol-2-yl)acetamide
CID 19213777
2-(2-bromo-4-phenylphenoxy)-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]acetamide
CID 19178686
2-(4-bromo-2-ethylphenoxy)-N-(6-butoxy-1,3-benzothiazol-2-yl)acetamide
CID 19219783
2-(2-bromo-4-phenylphenoxy)-N-(4,5-dimethyl-1,3-thiazol-2-yl)acetamide
CID 2195943
N-(6-butoxy-1,3-benzothiazol-2-yl)-2-(2,4-dimethylphenoxy)acetamide
CID 19218142
2-(2-bromo-4-phenylphenoxy)-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]acetamide
CID 19173196
2-(2-bromo-4-phenylphenoxy)-N-(5-butyl-1,3,4-thiadiazol-2-yl)acetamide
CID 19178695
N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-2-(2-bromo-4-phenylphenoxy)acetamide
CID 19217968
N-(6-butoxy-1,3-benzothiazol-2-yl)-2-(4-phenylphenoxy)propanamide
CID 19219498
N-(1,3-benzothiazol-2-yl)-2-(2-bromo-4-chlorophenoxy)acetamide
CID 1289042
2-(2-bromo-4-phenylphenoxy)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)acetamide
CID 19196783

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-phenylphenoxy)-N-(6-propoxy-1,3-benzothiazol-2-yl)acetamide?
The IUPAC name of 2-(2-bromo-4-phenylphenoxy)-N-(6-propoxy-1,3-benzothiazol-2-yl)acetamide (CID 19213758) is 2-(2-bromo-4-phenylphenoxy)-N-(6-propoxy-1,3-benzothiazol-2-yl)acetamide.
What is the SMILES notation for 2-(2-bromo-4-phenylphenoxy)-N-(6-propoxy-1,3-benzothiazol-2-yl)acetamide?
The canonical SMILES for 2-(2-bromo-4-phenylphenoxy)-N-(6-propoxy-1,3-benzothiazol-2-yl)acetamide is CCCOc1ccc2nc(NC(=O)COc3ccc(-c4ccccc4)cc3Br)sc2c1.
What is the InChIKey of 2-(2-bromo-4-phenylphenoxy)-N-(6-propoxy-1,3-benzothiazol-2-yl)acetamide?
The InChIKey is FRZGRPMWEDRJGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrN2O3S/c1-2-12-29-18-9-10-20-22(14-18)31-24(26-20)27-23(28)15-30-21-11-8-17(13-19(21)25)16-6-4-3-5-7-16/h3-11,13-14H,2,12,15H2,1H3,(H,26,27,28).
What are the key properties of 2-(2-bromo-4-phenylphenoxy)-N-(6-propoxy-1,3-benzothiazol-2-yl)acetamide?
2-(2-bromo-4-phenylphenoxy)-N-(6-propoxy-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 497.41 g/mol, XLogP of 6.53, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-phenylphenoxy)-N-(6-propoxy-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 19213758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).