N-[6-bromo-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(2,4-dimethoxyphenyl)acetamide

C21H23BrN2O4S — CID 16912636

IUPACN-[6-bromo-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(2,4-dimethoxyphenyl)acetamide
SMILESCCOCCn1/c(=N/C(=O)Cc2ccc(OC)cc2OC)sc2cc(Br)ccc21
InChIInChI=1S/C21H23BrN2O4S/c1-4-28-10-9-24-17-8-6-15(22)12-19(17)29-21(24)23-20(25)11-14-5-7-16(26-2)13-18(14)27-3/h5-8,12-13H,4,9-11H2,1-3H3/b23-21-
InChIKeyKIJKWHMGVGPPBG-LNVKXUELSA-N
MW479.40 g/mol
LogP4.19
Rot. Bonds8

About N-[6-bromo-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(2,4-dimethoxyphenyl)acetamide

N-[6-bromo-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(2,4-dimethoxyphenyl)acetamide (PubChem CID 16912636) has the molecular formula C21H23BrN2O4S and a molecular weight of 479.40 g/mol. Its IUPAC name is N-[6-bromo-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(2,4-dimethoxyphenyl)acetamide.

Molecular Properties

Compound NameN-[6-bromo-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(2,4-dimethoxyphenyl)acetamide
PubChem CID16912636
Molecular FormulaC21H23BrN2O4S
Molecular Weight479.40 g/mol
Exact Mass478.06
IUPAC NameN-[6-bromo-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(2,4-dimethoxyphenyl)acetamide
SMILESCCOCCn1/c(=N/C(=O)Cc2ccc(OC)cc2OC)sc2cc(Br)ccc21
InChIInChI=1S/C21H23BrN2O4S/c1-4-28-10-9-24-17-8-6-15(22)12-19(17)29-21(24)23-20(25)11-14-5-7-16(26-2)13-18(14)27-3/h5-8,12-13H,4,9-11H2,1-3H3/b23-21-
InChIKeyKIJKWHMGVGPPBG-LNVKXUELSA-N
XLogP4.19
TPSA62.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.40
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[6-bromo-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(2,4-dimethoxyphenyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[6-bromo-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(2,4-dimethoxyphenyl)acetamide
CID 16912623
N-[3-(2-ethoxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]propanamide
CID 5154082
N-[3-(2-ethoxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]-2-(3-methylphenyl)acetamide
CID 43937525
N-[6-bromo-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2,2-dimethylpropanamide
CID 4525436
N-(6-bromo-3-propyl-1,3-benzothiazol-2-ylidene)-2,4-dimethoxybenzamide
CID 43984726
2-(2,4-dimethylphenyl)-N-[3-(2-ethoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]acetamide
CID 42524685
N-[3-(2-ethoxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]-2-(3-methoxyphenoxy)acetamide
CID 43937490
2-(2,4-dimethoxyphenyl)-N-(6-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide
CID 16912676
N-[3-(2-ethoxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]-2-(1,2,4-triazol-1-yl)acetamide
CID 43938285
2-(2,4-dimethoxyphenyl)-N-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)acetamide
CID 16912575
N-[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(2-methoxy-5-methylphenyl)acetamide
CID 16913007
N-[3-(2-ethoxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]cyclohexanecarboxamide
CID 5075437

Frequently Asked Questions

What is the IUPAC name of N-[6-bromo-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(2,4-dimethoxyphenyl)acetamide?
The IUPAC name of N-[6-bromo-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(2,4-dimethoxyphenyl)acetamide (CID 16912636) is N-[6-bromo-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(2,4-dimethoxyphenyl)acetamide.
What is the SMILES notation for N-[6-bromo-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(2,4-dimethoxyphenyl)acetamide?
The canonical SMILES for N-[6-bromo-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(2,4-dimethoxyphenyl)acetamide is CCOCCn1/c(=N/C(=O)Cc2ccc(OC)cc2OC)sc2cc(Br)ccc21.
What is the InChIKey of N-[6-bromo-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(2,4-dimethoxyphenyl)acetamide?
The InChIKey is KIJKWHMGVGPPBG-LNVKXUELSA-N. The full InChI is InChI=1S/C21H23BrN2O4S/c1-4-28-10-9-24-17-8-6-15(22)12-19(17)29-21(24)23-20(25)11-14-5-7-16(26-2)13-18(14)27-3/h5-8,12-13H,4,9-11H2,1-3H3/b23-21-.
What are the key properties of N-[6-bromo-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(2,4-dimethoxyphenyl)acetamide?
N-[6-bromo-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(2,4-dimethoxyphenyl)acetamide has a molecular weight of 479.40 g/mol, XLogP of 4.19, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-bromo-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(2,4-dimethoxyphenyl)acetamide is sourced from PubChem (CID 16912636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).