N-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-2-phenoxyacetamide

C17H16N2O2S — CID 5121652

IUPACN-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-2-phenoxyacetamide
SMILESCc1ccc2c(c1)s/c(=N\C(=O)COc1ccccc1)n2C
InChIInChI=1S/C17H16N2O2S/c1-12-8-9-14-15(10-12)22-17(19(14)2)18-16(20)11-21-13-6-4-3-5-7-13/h3-10H,11H2,1-2H3/b18-17-
InChIKeyVWWMLJCOJRUMHJ-ZCXUNETKSA-N
MW312.39 g/mol
LogP3.05
Rot. Bonds3

About N-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-2-phenoxyacetamide

N-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-2-phenoxyacetamide (PubChem CID 5121652) has the molecular formula C17H16N2O2S and a molecular weight of 312.39 g/mol. Its IUPAC name is N-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-2-phenoxyacetamide.

Molecular Properties

Compound NameN-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-2-phenoxyacetamide
PubChem CID5121652
Molecular FormulaC17H16N2O2S
Molecular Weight312.39 g/mol
Exact Mass312.09
IUPAC NameN-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-2-phenoxyacetamide
SMILESCc1ccc2c(c1)s/c(=N\C(=O)COc1ccccc1)n2C
InChIInChI=1S/C17H16N2O2S/c1-12-8-9-14-15(10-12)22-17(19(14)2)18-16(20)11-21-13-6-4-3-5-7-13/h3-10H,11H2,1-2H3/b18-17-
InChIKeyVWWMLJCOJRUMHJ-ZCXUNETKSA-N
XLogP3.05
TPSA43.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-phenoxyacetamide
CID 4098534
N-[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-2-phenoxyacetamide
CID 4650559
N-(5,6-dimethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-phenoxyacetamide
CID 40509040
2-(4-methylphenoxy)-N-(3,5,6-trimethyl-1,3-benzothiazol-2-ylidene)acetamide
CID 43980196
N-(7-methyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-2-(3-methylphenoxy)acetamide
CID 43978526
2-naphthalen-2-yloxy-N-(3,5,6-trimethyl-1,3-benzothiazol-2-ylidene)acetamide
CID 43980192
ethyl 2-[6-methyl-2-[2-(4-methylphenoxy)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 43940309
ethyl 3-[6-chloro-2-(2-phenoxyacetyl)imino-1,3-benzothiazol-3-yl]propanoate
CID 8612678
methyl 3-(2-methylsulfanylethyl)-2-(2-phenoxyacetyl)imino-1,3-benzothiazole-6-carboxylate
CID 41125356
N-[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-2-(2-methylphenoxy)acetamide
CID 43937665
N-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-4-phenylbenzamide
CID 4984113
N-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-4-pentoxybenzamide
CID 3267822

Frequently Asked Questions

What is the IUPAC name of N-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-2-phenoxyacetamide?
The IUPAC name of N-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-2-phenoxyacetamide (CID 5121652) is N-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-2-phenoxyacetamide.
What is the SMILES notation for N-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-2-phenoxyacetamide?
The canonical SMILES for N-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-2-phenoxyacetamide is Cc1ccc2c(c1)s/c(=N\C(=O)COc1ccccc1)n2C.
What is the InChIKey of N-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-2-phenoxyacetamide?
The InChIKey is VWWMLJCOJRUMHJ-ZCXUNETKSA-N. The full InChI is InChI=1S/C17H16N2O2S/c1-12-8-9-14-15(10-12)22-17(19(14)2)18-16(20)11-21-13-6-4-3-5-7-13/h3-10H,11H2,1-2H3/b18-17-.
What are the key properties of N-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-2-phenoxyacetamide?
N-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-2-phenoxyacetamide has a molecular weight of 312.39 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-2-phenoxyacetamide is sourced from PubChem (CID 5121652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).