2-(2,5-dimethylphenyl)-N-[6-ethoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]acetamide

C22H26N2O2S2 — CID 41342764

IUPAC2-(2,5-dimethylphenyl)-N-[6-ethoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]acetamide
SMILESCCOc1ccc2c(c1)s/c(=N\C(=O)Cc1cc(C)ccc1C)n2CCSC
InChIInChI=1S/C22H26N2O2S2/c1-5-26-18-8-9-19-20(14-18)28-22(24(19)10-11-27-4)23-21(25)13-17-12-15(2)6-7-16(17)3/h6-9,12,14H,5,10-11,13H2,1-4H3/b23-22-
InChIKeyOZSDOKCTRYCOLS-FCQUAONHSA-N
MW414.60 g/mol
LogP4.75
Rot. Bonds7

About 2-(2,5-dimethylphenyl)-N-[6-ethoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]acetamide

2-(2,5-dimethylphenyl)-N-[6-ethoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]acetamide (PubChem CID 41342764) has the molecular formula C22H26N2O2S2 and a molecular weight of 414.60 g/mol. Its IUPAC name is 2-(2,5-dimethylphenyl)-N-[6-ethoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]acetamide.

Molecular Properties

Compound Name2-(2,5-dimethylphenyl)-N-[6-ethoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]acetamide
PubChem CID41342764
Molecular FormulaC22H26N2O2S2
Molecular Weight414.60 g/mol
Exact Mass414.14
IUPAC Name2-(2,5-dimethylphenyl)-N-[6-ethoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]acetamide
SMILESCCOc1ccc2c(c1)s/c(=N\C(=O)Cc1cc(C)ccc1C)n2CCSC
InChIInChI=1S/C22H26N2O2S2/c1-5-26-18-8-9-19-20(14-18)28-22(24(19)10-11-27-4)23-21(25)13-17-12-15(2)6-7-16(17)3/h6-9,12,14H,5,10-11,13H2,1-4H3/b23-22-
InChIKeyOZSDOKCTRYCOLS-FCQUAONHSA-N
XLogP4.75
TPSA43.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.60
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2,5-dimethylphenyl)-N-(6-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)acetamide
CID 41342601
2-(2,5-dimethylphenyl)-N-[6-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]acetamide
CID 41342638
N-[6-ethoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-(4-methylphenyl)sulfanylbutanamide
CID 30680445
2-(2,5-dimethylphenyl)-N-[3-(2-methylsulfanylethyl)-6-nitro-1,3-benzothiazol-2-ylidene]acetamide
CID 41342765
4-ethoxy-N-[6-methyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 41124816
N-[6-ethoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-(4-fluorophenyl)sulfanylpropanamide
CID 41125145
N-(6-ethoxy-3-propyl-1,3-benzothiazol-2-ylidene)-2-(4-methylphenyl)sulfanylacetamide
CID 43984565
N-[6-ethoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-(4-methoxyphenyl)sulfonylpropanamide
CID 41125174
N-[5,6-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-ethoxybenzamide
CID 41125875
ethyl 2-(4-ethoxybenzoyl)imino-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate
CID 41125445
N-[5,6-dimethoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-(2,4-dimethylphenyl)acetamide
CID 41125821
2-(2,4-dimethylphenyl)-N-[3-(2-methylsulfanylethyl)-6-nitro-1,3-benzothiazol-2-ylidene]acetamide
CID 41125276

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylphenyl)-N-[6-ethoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]acetamide?
The IUPAC name of 2-(2,5-dimethylphenyl)-N-[6-ethoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]acetamide (CID 41342764) is 2-(2,5-dimethylphenyl)-N-[6-ethoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]acetamide.
What is the SMILES notation for 2-(2,5-dimethylphenyl)-N-[6-ethoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]acetamide?
The canonical SMILES for 2-(2,5-dimethylphenyl)-N-[6-ethoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]acetamide is CCOc1ccc2c(c1)s/c(=N\C(=O)Cc1cc(C)ccc1C)n2CCSC.
What is the InChIKey of 2-(2,5-dimethylphenyl)-N-[6-ethoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]acetamide?
The InChIKey is OZSDOKCTRYCOLS-FCQUAONHSA-N. The full InChI is InChI=1S/C22H26N2O2S2/c1-5-26-18-8-9-19-20(14-18)28-22(24(19)10-11-27-4)23-21(25)13-17-12-15(2)6-7-16(17)3/h6-9,12,14H,5,10-11,13H2,1-4H3/b23-22-.
What are the key properties of 2-(2,5-dimethylphenyl)-N-[6-ethoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]acetamide?
2-(2,5-dimethylphenyl)-N-[6-ethoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]acetamide has a molecular weight of 414.60 g/mol, XLogP of 4.75, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylphenyl)-N-[6-ethoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]acetamide is sourced from PubChem (CID 41342764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).