N-[3-(2-ethoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-2-ethylsulfanylbenzamide

C22H26N2O2S2 — CID 43979960

IUPACN-[3-(2-ethoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-2-ethylsulfanylbenzamide
SMILESCCOCCn1/c(=N/C(=O)c2ccccc2SCC)sc2cc(C)c(C)cc21
InChIInChI=1S/C22H26N2O2S2/c1-5-26-12-11-24-18-13-15(3)16(4)14-20(18)28-22(24)23-21(25)17-9-7-8-10-19(17)27-6-2/h7-10,13-14H,5-6,11-12H2,1-4H3/b23-22-
InChIKeyIVEYCOXYIHBPSO-FCQUAONHSA-N
MW414.60 g/mol
LogP5.21
Rot. Bonds7

About N-[3-(2-ethoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-2-ethylsulfanylbenzamide

N-[3-(2-ethoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-2-ethylsulfanylbenzamide (PubChem CID 43979960) has the molecular formula C22H26N2O2S2 and a molecular weight of 414.60 g/mol. Its IUPAC name is N-[3-(2-ethoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-2-ethylsulfanylbenzamide.

Molecular Properties

Compound NameN-[3-(2-ethoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-2-ethylsulfanylbenzamide
PubChem CID43979960
Molecular FormulaC22H26N2O2S2
Molecular Weight414.60 g/mol
Exact Mass414.14
IUPAC NameN-[3-(2-ethoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-2-ethylsulfanylbenzamide
SMILESCCOCCn1/c(=N/C(=O)c2ccccc2SCC)sc2cc(C)c(C)cc21
InChIInChI=1S/C22H26N2O2S2/c1-5-26-12-11-24-18-13-15(3)16(4)14-20(18)28-22(24)23-21(25)17-9-7-8-10-19(17)27-6-2/h7-10,13-14H,5-6,11-12H2,1-4H3/b23-22-
InChIKeyIVEYCOXYIHBPSO-FCQUAONHSA-N
XLogP5.21
TPSA43.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.60
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(2-ethoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]-2-ethylsulfanylbenzamide
CID 16851302
N-[3-(2-ethoxyethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]-2-methylbenzamide
CID 40508975
2-chloro-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]benzamide
CID 41048157
2-methoxy-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]benzamide
CID 40697673
N-[3-(2-ethoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-3,4-dimethoxybenzamide
CID 40697688
N-[3-(2-ethoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-2-[(4-methoxyphenyl)sulfonylamino]benzamide
CID 43979952
N-[3-(2-ethoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-4-propan-2-ylsulfonylbenzamide
CID 41149172
ethyl 2-[2-(2-ethylsulfanylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 42524355
N-[3-(2-ethoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-3,4,5-trimethoxybenzamide
CID 41102163
N-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-ethylsulfanylbenzamide
CID 30680270
N-[3-(2-ethoxyethyl)-5-nitro-1,3-benzothiazol-2-ylidene]-2-methylbenzamide
CID 16851259
methyl 3-(2-ethoxyethyl)-2-(2-methoxycarbonylbenzoyl)imino-1,3-benzothiazole-6-carboxylate
CID 43937386

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-ethoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-2-ethylsulfanylbenzamide?
The IUPAC name of N-[3-(2-ethoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-2-ethylsulfanylbenzamide (CID 43979960) is N-[3-(2-ethoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-2-ethylsulfanylbenzamide.
What is the SMILES notation for N-[3-(2-ethoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-2-ethylsulfanylbenzamide?
The canonical SMILES for N-[3-(2-ethoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-2-ethylsulfanylbenzamide is CCOCCn1/c(=N/C(=O)c2ccccc2SCC)sc2cc(C)c(C)cc21.
What is the InChIKey of N-[3-(2-ethoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-2-ethylsulfanylbenzamide?
The InChIKey is IVEYCOXYIHBPSO-FCQUAONHSA-N. The full InChI is InChI=1S/C22H26N2O2S2/c1-5-26-12-11-24-18-13-15(3)16(4)14-20(18)28-22(24)23-21(25)17-9-7-8-10-19(17)27-6-2/h7-10,13-14H,5-6,11-12H2,1-4H3/b23-22-.
What are the key properties of N-[3-(2-ethoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-2-ethylsulfanylbenzamide?
N-[3-(2-ethoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-2-ethylsulfanylbenzamide has a molecular weight of 414.60 g/mol, XLogP of 5.21, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-ethoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-2-ethylsulfanylbenzamide is sourced from PubChem (CID 43979960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).