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

C20H21BrN2O4S — CID 16912623

IUPACN-[6-bromo-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(2,4-dimethoxyphenyl)acetamide
SMILESCOCCn1/c(=N/C(=O)Cc2ccc(OC)cc2OC)sc2cc(Br)ccc21
InChIInChI=1S/C20H21BrN2O4S/c1-25-9-8-23-16-7-5-14(21)11-18(16)28-20(23)22-19(24)10-13-4-6-15(26-2)12-17(13)27-3/h4-7,11-12H,8-10H2,1-3H3/b22-20-
InChIKeyXYGBVFUYTGZERT-XDOYNYLZSA-N
MW465.37 g/mol
LogP3.80
Rot. Bonds7

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

N-[6-bromo-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(2,4-dimethoxyphenyl)acetamide (PubChem CID 16912623) has the molecular formula C20H21BrN2O4S and a molecular weight of 465.37 g/mol. Its IUPAC name is N-[6-bromo-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(2,4-dimethoxyphenyl)acetamide.

Molecular Properties

Compound NameN-[6-bromo-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(2,4-dimethoxyphenyl)acetamide
PubChem CID16912623
Molecular FormulaC20H21BrN2O4S
Molecular Weight465.37 g/mol
Exact Mass464.04
IUPAC NameN-[6-bromo-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(2,4-dimethoxyphenyl)acetamide
SMILESCOCCn1/c(=N/C(=O)Cc2ccc(OC)cc2OC)sc2cc(Br)ccc21
InChIInChI=1S/C20H21BrN2O4S/c1-25-9-8-23-16-7-5-14(21)11-18(16)28-20(23)22-19(24)10-13-4-6-15(26-2)12-17(13)27-3/h4-7,11-12H,8-10H2,1-3H3/b22-20-
InChIKeyXYGBVFUYTGZERT-XDOYNYLZSA-N
XLogP3.80
TPSA62.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.37
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[6-bromo-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(2,4-dimethoxyphenyl)acetamide
CID 16912636
N-[6-bromo-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-methoxybenzamide
CID 5152641
2-(2,4-dimethoxyphenyl)-N-(6-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide
CID 16912676
N-[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(4-methoxyphenoxy)acetamide
CID 43938018
N-(6-bromo-3-propyl-1,3-benzothiazol-2-ylidene)-2,4-dimethoxybenzamide
CID 43984726
N-[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-methylpropanamide
CID 4116935
2-(2,4-dimethoxyphenyl)-N-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)acetamide
CID 16912575
N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(2-methoxy-5-methylphenyl)acetamide
CID 16912988
2-(2,4-dimethoxyphenyl)-N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide
CID 16912733
N-[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(1,2,4-triazol-1-yl)acetamide
CID 43938582
N-[6-bromo-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-methylbenzamide
CID 4623012
N-[6-bromo-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2,2-diphenylacetamide
CID 4626147

Frequently Asked Questions

What is the IUPAC name of N-[6-bromo-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(2,4-dimethoxyphenyl)acetamide?
The IUPAC name of N-[6-bromo-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(2,4-dimethoxyphenyl)acetamide (CID 16912623) is N-[6-bromo-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(2,4-dimethoxyphenyl)acetamide.
What is the SMILES notation for N-[6-bromo-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(2,4-dimethoxyphenyl)acetamide?
The canonical SMILES for N-[6-bromo-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(2,4-dimethoxyphenyl)acetamide is COCCn1/c(=N/C(=O)Cc2ccc(OC)cc2OC)sc2cc(Br)ccc21.
What is the InChIKey of N-[6-bromo-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(2,4-dimethoxyphenyl)acetamide?
The InChIKey is XYGBVFUYTGZERT-XDOYNYLZSA-N. The full InChI is InChI=1S/C20H21BrN2O4S/c1-25-9-8-23-16-7-5-14(21)11-18(16)28-20(23)22-19(24)10-13-4-6-15(26-2)12-17(13)27-3/h4-7,11-12H,8-10H2,1-3H3/b22-20-.
What are the key properties of N-[6-bromo-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(2,4-dimethoxyphenyl)acetamide?
N-[6-bromo-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(2,4-dimethoxyphenyl)acetamide has a molecular weight of 465.37 g/mol, XLogP of 3.80, 7 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-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(2,4-dimethoxyphenyl)acetamide is sourced from PubChem (CID 16912623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).