4-(2-bromo-4-ethylphenoxy)-N-(6-methoxy-1,3-benzothiazol-2-yl)butanamide

C20H21BrN2O3S — CID 19202280

IUPAC4-(2-bromo-4-ethylphenoxy)-N-(6-methoxy-1,3-benzothiazol-2-yl)butanamide
SMILESCCc1ccc(OCCCC(=O)Nc2nc3ccc(OC)cc3s2)c(Br)c1
InChIInChI=1S/C20H21BrN2O3S/c1-3-13-6-9-17(15(21)11-13)26-10-4-5-19(24)23-20-22-16-8-7-14(25-2)12-18(16)27-20/h6-9,11-12H,3-5,10H2,1-2H3,(H,22,23,24)
InChIKeyNSMBGCHIRFQLPG-UHFFFAOYSA-N
MW449.37 g/mol
LogP5.43
Rot. Bonds8

About 4-(2-bromo-4-ethylphenoxy)-N-(6-methoxy-1,3-benzothiazol-2-yl)butanamide

4-(2-bromo-4-ethylphenoxy)-N-(6-methoxy-1,3-benzothiazol-2-yl)butanamide (PubChem CID 19202280) has the molecular formula C20H21BrN2O3S and a molecular weight of 449.37 g/mol. Its IUPAC name is 4-(2-bromo-4-ethylphenoxy)-N-(6-methoxy-1,3-benzothiazol-2-yl)butanamide.

Molecular Properties

Compound Name4-(2-bromo-4-ethylphenoxy)-N-(6-methoxy-1,3-benzothiazol-2-yl)butanamide
PubChem CID19202280
Molecular FormulaC20H21BrN2O3S
Molecular Weight449.37 g/mol
Exact Mass448.05
IUPAC Name4-(2-bromo-4-ethylphenoxy)-N-(6-methoxy-1,3-benzothiazol-2-yl)butanamide
SMILESCCc1ccc(OCCCC(=O)Nc2nc3ccc(OC)cc3s2)c(Br)c1
InChIInChI=1S/C20H21BrN2O3S/c1-3-13-6-9-17(15(21)11-13)26-10-4-5-19(24)23-20-22-16-8-7-14(25-2)12-18(16)27-20/h6-9,11-12H,3-5,10H2,1-2H3,(H,22,23,24)
InChIKeyNSMBGCHIRFQLPG-UHFFFAOYSA-N
XLogP5.43
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.37
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(2-bromo-4-ethylphenoxy)-N-(4-methoxy-1,3-benzothiazol-2-yl)butanamide
CID 19219670
N-(6-methoxy-1,3-benzothiazol-2-yl)-4-(2-methylphenoxy)butanamide
CID 2238971
2-(4-ethylphenoxy)-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 2484391
3-(4-ethoxyphenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide
CID 19226041
4-(2-bromo-4-ethylphenoxy)-N-(4-methoxy-2-nitrophenyl)butanamide
CID 19202481
N-(6-chloro-1,3-benzothiazol-2-yl)-4-(4-methoxyphenoxy)butanamide
CID 108761865
N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide
CID 718596
2-(4-ethoxyphenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 8719441
N-(6-ethyl-1,3-benzothiazol-2-yl)-3-(4-methylphenoxy)propanamide
CID 108802853
2-(2-bromo-4-ethylphenoxy)-N-(6-butan-2-yl-1,3-benzothiazol-2-yl)acetamide
CID 53269143
4-(2-bromo-4-methylphenoxy)-N-(6-nitro-1,3-benzothiazol-2-yl)butanamide
CID 19202309
4-(2-bromo-4-ethylphenoxy)-N-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]butanamide
CID 19203129

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-4-ethylphenoxy)-N-(6-methoxy-1,3-benzothiazol-2-yl)butanamide?
The IUPAC name of 4-(2-bromo-4-ethylphenoxy)-N-(6-methoxy-1,3-benzothiazol-2-yl)butanamide (CID 19202280) is 4-(2-bromo-4-ethylphenoxy)-N-(6-methoxy-1,3-benzothiazol-2-yl)butanamide.
What is the SMILES notation for 4-(2-bromo-4-ethylphenoxy)-N-(6-methoxy-1,3-benzothiazol-2-yl)butanamide?
The canonical SMILES for 4-(2-bromo-4-ethylphenoxy)-N-(6-methoxy-1,3-benzothiazol-2-yl)butanamide is CCc1ccc(OCCCC(=O)Nc2nc3ccc(OC)cc3s2)c(Br)c1.
What is the InChIKey of 4-(2-bromo-4-ethylphenoxy)-N-(6-methoxy-1,3-benzothiazol-2-yl)butanamide?
The InChIKey is NSMBGCHIRFQLPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN2O3S/c1-3-13-6-9-17(15(21)11-13)26-10-4-5-19(24)23-20-22-16-8-7-14(25-2)12-18(16)27-20/h6-9,11-12H,3-5,10H2,1-2H3,(H,22,23,24).
What are the key properties of 4-(2-bromo-4-ethylphenoxy)-N-(6-methoxy-1,3-benzothiazol-2-yl)butanamide?
4-(2-bromo-4-ethylphenoxy)-N-(6-methoxy-1,3-benzothiazol-2-yl)butanamide has a molecular weight of 449.37 g/mol, XLogP of 5.43, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-4-ethylphenoxy)-N-(6-methoxy-1,3-benzothiazol-2-yl)butanamide is sourced from PubChem (CID 19202280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).