N-[3-(2-ethoxyethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]-4-methylsulfanylbenzamide

C21H24N2O4S2 — CID 40952062

IUPACN-[3-(2-ethoxyethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]-4-methylsulfanylbenzamide
SMILESCCOCCn1/c(=N/C(=O)c2ccc(SC)cc2)sc2cc(OC)c(OC)cc21
InChIInChI=1S/C21H24N2O4S2/c1-5-27-11-10-23-16-12-17(25-2)18(26-3)13-19(16)29-21(23)22-20(24)14-6-8-15(28-4)9-7-14/h6-9,12-13H,5,10-11H2,1-4H3/b22-21-
InChIKeyLNXSEIZZBTZSJG-DQRAZIAOSA-N
MW432.57 g/mol
LogP4.22
Rot. Bonds8

About N-[3-(2-ethoxyethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]-4-methylsulfanylbenzamide

N-[3-(2-ethoxyethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]-4-methylsulfanylbenzamide (PubChem CID 40952062) has the molecular formula C21H24N2O4S2 and a molecular weight of 432.57 g/mol. Its IUPAC name is N-[3-(2-ethoxyethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]-4-methylsulfanylbenzamide.

Molecular Properties

Compound NameN-[3-(2-ethoxyethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]-4-methylsulfanylbenzamide
PubChem CID40952062
Molecular FormulaC21H24N2O4S2
Molecular Weight432.57 g/mol
Exact Mass432.12
IUPAC NameN-[3-(2-ethoxyethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]-4-methylsulfanylbenzamide
SMILESCCOCCn1/c(=N/C(=O)c2ccc(SC)cc2)sc2cc(OC)c(OC)cc21
InChIInChI=1S/C21H24N2O4S2/c1-5-27-11-10-23-16-12-17(25-2)18(26-3)13-19(16)29-21(23)22-20(24)14-6-8-15(28-4)9-7-14/h6-9,12-13H,5,10-11H2,1-4H3/b22-21-
InChIKeyLNXSEIZZBTZSJG-DQRAZIAOSA-N
XLogP4.22
TPSA62.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.57
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[3-(2-ethoxyethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]-4-methylsulfanylbenzamide 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-[3-(2-ethoxyethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]-3-ethylsulfanylbenzamide
CID 42524476
N-[3-(2-ethoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-3,4-dimethoxybenzamide
CID 40697688
N-[3-(2-ethoxyethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]-2-methylbenzamide
CID 40508975
N-[3-(2-ethoxyethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]-3-nitrobenzamide
CID 18572806
N-[5,6-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(4-methylsulfanylphenyl)acetamide
CID 42525126
2,4-dichloro-N-[3-(2-ethoxyethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]benzamide
CID 41092085
4-[benzyl(ethyl)sulfamoyl]-N-[3-(2-ethoxyethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]benzamide
CID 43979397
N-[3-(2-ethoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-3,4,5-trimethoxybenzamide
CID 41102163
N-[5,6-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-phenylbenzamide
CID 41007554
N-[3-(2-ethoxyethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]-4-(2-ethylpiperidin-1-yl)sulfonylbenzamide
CID 43979405
N-(5,6-dimethoxy-3-propyl-1,3-benzothiazol-2-ylidene)-4-(dimethylamino)benzamide
CID 40697354
N-[3-(2-ethoxyethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]-2-nitrobenzamide
CID 18572828

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-ethoxyethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]-4-methylsulfanylbenzamide?
The IUPAC name of N-[3-(2-ethoxyethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]-4-methylsulfanylbenzamide (CID 40952062) is N-[3-(2-ethoxyethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]-4-methylsulfanylbenzamide.
What is the SMILES notation for N-[3-(2-ethoxyethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]-4-methylsulfanylbenzamide?
The canonical SMILES for N-[3-(2-ethoxyethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]-4-methylsulfanylbenzamide is CCOCCn1/c(=N/C(=O)c2ccc(SC)cc2)sc2cc(OC)c(OC)cc21.
What is the InChIKey of N-[3-(2-ethoxyethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]-4-methylsulfanylbenzamide?
The InChIKey is LNXSEIZZBTZSJG-DQRAZIAOSA-N. The full InChI is InChI=1S/C21H24N2O4S2/c1-5-27-11-10-23-16-12-17(25-2)18(26-3)13-19(16)29-21(23)22-20(24)14-6-8-15(28-4)9-7-14/h6-9,12-13H,5,10-11H2,1-4H3/b22-21-.
What are the key properties of N-[3-(2-ethoxyethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]-4-methylsulfanylbenzamide?
N-[3-(2-ethoxyethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]-4-methylsulfanylbenzamide has a molecular weight of 432.57 g/mol, XLogP of 4.22, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-ethoxyethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]-4-methylsulfanylbenzamide is sourced from PubChem (CID 40952062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).