N-[5,6-dimethoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-(2,4-dimethylphenyl)acetamide

C22H26N2O3S2 — CID 41125821

IUPACN-[5,6-dimethoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-(2,4-dimethylphenyl)acetamide
SMILESCOc1cc2s/c(=N\C(=O)Cc3ccc(C)cc3C)n(CCSC)c2cc1OC
InChIInChI=1S/C22H26N2O3S2/c1-14-6-7-16(15(2)10-14)11-21(25)23-22-24(8-9-28-5)17-12-18(26-3)19(27-4)13-20(17)29-22/h6-7,10,12-13H,8-9,11H2,1-5H3/b23-22-
InChIKeyOCBJAKWNEUBVAW-FCQUAONHSA-N
MW430.60 g/mol
LogP4.37
Rot. Bonds7

About N-[5,6-dimethoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-(2,4-dimethylphenyl)acetamide

N-[5,6-dimethoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-(2,4-dimethylphenyl)acetamide (PubChem CID 41125821) has the molecular formula C22H26N2O3S2 and a molecular weight of 430.60 g/mol. Its IUPAC name is N-[5,6-dimethoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-(2,4-dimethylphenyl)acetamide.

Molecular Properties

Compound NameN-[5,6-dimethoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-(2,4-dimethylphenyl)acetamide
PubChem CID41125821
Molecular FormulaC22H26N2O3S2
Molecular Weight430.60 g/mol
Exact Mass430.14
IUPAC NameN-[5,6-dimethoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-(2,4-dimethylphenyl)acetamide
SMILESCOc1cc2s/c(=N\C(=O)Cc3ccc(C)cc3C)n(CCSC)c2cc1OC
InChIInChI=1S/C22H26N2O3S2/c1-14-6-7-16(15(2)10-14)11-21(25)23-22-24(8-9-28-5)17-12-18(26-3)19(27-4)13-20(17)29-22/h6-7,10,12-13H,8-9,11H2,1-5H3/b23-22-
InChIKeyOCBJAKWNEUBVAW-FCQUAONHSA-N
XLogP4.37
TPSA52.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.60
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2,4-dimethylphenyl)-N-[3-(2-methylsulfanylethyl)-6-nitro-1,3-benzothiazol-2-ylidene]acetamide
CID 41125276
2-(2,5-dimethylphenyl)-N-[6-ethoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]acetamide
CID 41342764
2-methoxy-N-[6-methyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 40699936
2-(2,4-dimethylphenyl)-N-[3-(2-ethoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]acetamide
CID 42524685
N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(2,4-dimethylphenyl)acetamide
CID 41019322
N-[5,6-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(4-methylsulfanylphenyl)acetamide
CID 42525126
2-(2,5-dimethylphenyl)-N-[3-(2-methylsulfanylethyl)-6-nitro-1,3-benzothiazol-2-ylidene]acetamide
CID 41342765
N-[5,6-dimethoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 41125763
N-(4,7-dimethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-(2,4-dimethylphenyl)acetamide
CID 40697863
2-(2,5-dimethylphenyl)-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]acetamide
CID 41342748
N-[5,6-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-(4-methylphenyl)sulfonylpropanamide
CID 41125901
ethyl 2-[5,6-dimethoxy-2-[2-(4-methylsulfanylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 42525125

Frequently Asked Questions

What is the IUPAC name of N-[5,6-dimethoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-(2,4-dimethylphenyl)acetamide?
The IUPAC name of N-[5,6-dimethoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-(2,4-dimethylphenyl)acetamide (CID 41125821) is N-[5,6-dimethoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-(2,4-dimethylphenyl)acetamide.
What is the SMILES notation for N-[5,6-dimethoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-(2,4-dimethylphenyl)acetamide?
The canonical SMILES for N-[5,6-dimethoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-(2,4-dimethylphenyl)acetamide is COc1cc2s/c(=N\C(=O)Cc3ccc(C)cc3C)n(CCSC)c2cc1OC.
What is the InChIKey of N-[5,6-dimethoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-(2,4-dimethylphenyl)acetamide?
The InChIKey is OCBJAKWNEUBVAW-FCQUAONHSA-N. The full InChI is InChI=1S/C22H26N2O3S2/c1-14-6-7-16(15(2)10-14)11-21(25)23-22-24(8-9-28-5)17-12-18(26-3)19(27-4)13-20(17)29-22/h6-7,10,12-13H,8-9,11H2,1-5H3/b23-22-.
What are the key properties of N-[5,6-dimethoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-(2,4-dimethylphenyl)acetamide?
N-[5,6-dimethoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-(2,4-dimethylphenyl)acetamide has a molecular weight of 430.60 g/mol, XLogP of 4.37, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5,6-dimethoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-(2,4-dimethylphenyl)acetamide is sourced from PubChem (CID 41125821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).