N-[3-(2-ethoxyethyl)-4,6-dimethyl-1,3-benzothiazol-2-ylidene]-2-iodobenzamide

C20H21IN2O2S — CID 43939395

IUPACN-[3-(2-ethoxyethyl)-4,6-dimethyl-1,3-benzothiazol-2-ylidene]-2-iodobenzamide
SMILESCCOCCn1/c(=N/C(=O)c2ccccc2I)sc2cc(C)cc(C)c21
InChIInChI=1S/C20H21IN2O2S/c1-4-25-10-9-23-18-14(3)11-13(2)12-17(18)26-20(23)22-19(24)15-7-5-6-8-16(15)21/h5-8,11-12H,4,9-10H2,1-3H3/b22-20-
InChIKeyIEIMNDRGGOHIGK-XDOYNYLZSA-N
MW480.37 g/mol
LogP4.70
Rot. Bonds5

About N-[3-(2-ethoxyethyl)-4,6-dimethyl-1,3-benzothiazol-2-ylidene]-2-iodobenzamide

N-[3-(2-ethoxyethyl)-4,6-dimethyl-1,3-benzothiazol-2-ylidene]-2-iodobenzamide (PubChem CID 43939395) has the molecular formula C20H21IN2O2S and a molecular weight of 480.37 g/mol. Its IUPAC name is N-[3-(2-ethoxyethyl)-4,6-dimethyl-1,3-benzothiazol-2-ylidene]-2-iodobenzamide.

Molecular Properties

Compound NameN-[3-(2-ethoxyethyl)-4,6-dimethyl-1,3-benzothiazol-2-ylidene]-2-iodobenzamide
PubChem CID43939395
Molecular FormulaC20H21IN2O2S
Molecular Weight480.37 g/mol
Exact Mass480.04
IUPAC NameN-[3-(2-ethoxyethyl)-4,6-dimethyl-1,3-benzothiazol-2-ylidene]-2-iodobenzamide
SMILESCCOCCn1/c(=N/C(=O)c2ccccc2I)sc2cc(C)cc(C)c21
InChIInChI=1S/C20H21IN2O2S/c1-4-25-10-9-23-18-14(3)11-13(2)12-17(18)26-20(23)22-19(24)15-7-5-6-8-16(15)21/h5-8,11-12H,4,9-10H2,1-3H3/b22-20-
InChIKeyIEIMNDRGGOHIGK-XDOYNYLZSA-N
XLogP4.70
TPSA43.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.37
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(2-ethoxyethyl)-4,6-dimethyl-1,3-benzothiazol-2-ylidene]-2,4-dimethylbenzamide
CID 41203555
2-chloro-N-[3-(2-ethoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]benzamide
CID 41202345
N-[4-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2-methylbenzamide
CID 41203162
N-[3-(2-ethoxyethyl)-4-methoxy-1,3-benzothiazol-2-ylidene]-2-methylbenzamide
CID 41203157
2-(2,4-dichlorophenoxy)-N-[3-(2-ethoxyethyl)-4,6-dimethyl-1,3-benzothiazol-2-ylidene]acetamide
CID 41202941
N-[3-(2-ethoxyethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]-2-methylbenzamide
CID 40508975
5-chloro-N-[3-(2-ethoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]thiophene-2-carboxamide
CID 41202731
N-[3-(2-methoxyethyl)-4,6-dimethyl-1,3-benzothiazol-2-ylidene]-5-nitrothiophene-2-carboxamide
CID 7152940
N-[3-(2-ethoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-2-ethylsulfanylbenzamide
CID 43979960
N-[3-(2-methoxyethyl)-4,6-dimethyl-1,3-benzothiazol-2-ylidene]acetamide
CID 7152867
N-[4,6-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 41202306
N-[4-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-methylbenzamide
CID 41202322

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-ethoxyethyl)-4,6-dimethyl-1,3-benzothiazol-2-ylidene]-2-iodobenzamide?
The IUPAC name of N-[3-(2-ethoxyethyl)-4,6-dimethyl-1,3-benzothiazol-2-ylidene]-2-iodobenzamide (CID 43939395) is N-[3-(2-ethoxyethyl)-4,6-dimethyl-1,3-benzothiazol-2-ylidene]-2-iodobenzamide.
What is the SMILES notation for N-[3-(2-ethoxyethyl)-4,6-dimethyl-1,3-benzothiazol-2-ylidene]-2-iodobenzamide?
The canonical SMILES for N-[3-(2-ethoxyethyl)-4,6-dimethyl-1,3-benzothiazol-2-ylidene]-2-iodobenzamide is CCOCCn1/c(=N/C(=O)c2ccccc2I)sc2cc(C)cc(C)c21.
What is the InChIKey of N-[3-(2-ethoxyethyl)-4,6-dimethyl-1,3-benzothiazol-2-ylidene]-2-iodobenzamide?
The InChIKey is IEIMNDRGGOHIGK-XDOYNYLZSA-N. The full InChI is InChI=1S/C20H21IN2O2S/c1-4-25-10-9-23-18-14(3)11-13(2)12-17(18)26-20(23)22-19(24)15-7-5-6-8-16(15)21/h5-8,11-12H,4,9-10H2,1-3H3/b22-20-.
What are the key properties of N-[3-(2-ethoxyethyl)-4,6-dimethyl-1,3-benzothiazol-2-ylidene]-2-iodobenzamide?
N-[3-(2-ethoxyethyl)-4,6-dimethyl-1,3-benzothiazol-2-ylidene]-2-iodobenzamide has a molecular weight of 480.37 g/mol, XLogP of 4.70, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-ethoxyethyl)-4,6-dimethyl-1,3-benzothiazol-2-ylidene]-2-iodobenzamide is sourced from PubChem (CID 43939395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).