2-(1,3-benzothiazol-2-yloxy)-N-tert-butyl-2-methylsulfanylacetamide

C14H18N2O2S2 — CID 67214100

IUPAC2-(1,3-benzothiazol-2-yloxy)-N-tert-butyl-2-methylsulfanylacetamide
SMILESCSC(Oc1nc2ccccc2s1)C(=O)NC(C)(C)C
InChIInChI=1S/C14H18N2O2S2/c1-14(2,3)16-11(17)12(19-4)18-13-15-9-7-5-6-8-10(9)20-13/h5-8,12H,1-4H3,(H,16,17)
InChIKeyJBEHLWMWJRBOGU-UHFFFAOYSA-N
MW310.44 g/mol
LogP3.28
Rot. Bonds4

About 2-(1,3-benzothiazol-2-yloxy)-N-tert-butyl-2-methylsulfanylacetamide

2-(1,3-benzothiazol-2-yloxy)-N-tert-butyl-2-methylsulfanylacetamide (PubChem CID 67214100) has the molecular formula C14H18N2O2S2 and a molecular weight of 310.44 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yloxy)-N-tert-butyl-2-methylsulfanylacetamide.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yloxy)-N-tert-butyl-2-methylsulfanylacetamide
PubChem CID67214100
Molecular FormulaC14H18N2O2S2
Molecular Weight310.44 g/mol
Exact Mass310.08
IUPAC Name2-(1,3-benzothiazol-2-yloxy)-N-tert-butyl-2-methylsulfanylacetamide
SMILESCSC(Oc1nc2ccccc2s1)C(=O)NC(C)(C)C
InChIInChI=1S/C14H18N2O2S2/c1-14(2,3)16-11(17)12(19-4)18-13-15-9-7-5-6-8-10(9)20-13/h5-8,12H,1-4H3,(H,16,17)
InChIKeyJBEHLWMWJRBOGU-UHFFFAOYSA-N
XLogP3.28
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 8738726
N-tert-butyl-1,3-benzothiazole-2-carbothioamide
CID 141332558
2-methylsulfanyloxy-1,3-benzothiazole
CID 175220247
1-(1,3-benzothiazol-2-yloxy)-3-hydroxybutan-2-one
CID 70512470
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(tert-butylcarbamoyl)acetamide
CID 2620979
2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-N-tert-butylacetamide
CID 26456995
1,3-benzothiazol-2-yl 2,2,2-trifluoroacetate
CID 91149401
2-(1,3-benzothiazol-2-yloxy)acetic acid;N-methylaniline
CID 70566955
bis(1,3-benzothiazol-2-yl) (E)-but-2-enedioate
CID 174377758
methyl 2-(1,3-benzothiazol-2-yl)-2-hydroxyacetate
CID 45077460
[2-(1,3-benzothiazol-2-ylamino)-2-oxo-1-phenylethyl] acetate
CID 2933835
N-(2-methylpent-3-yn-2-yl)-2-methylsulfanyl-2-(3-phenylquinolin-2-yl)oxyacetamide
CID 140526075

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yloxy)-N-tert-butyl-2-methylsulfanylacetamide?
The IUPAC name of 2-(1,3-benzothiazol-2-yloxy)-N-tert-butyl-2-methylsulfanylacetamide (CID 67214100) is 2-(1,3-benzothiazol-2-yloxy)-N-tert-butyl-2-methylsulfanylacetamide.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yloxy)-N-tert-butyl-2-methylsulfanylacetamide?
The canonical SMILES for 2-(1,3-benzothiazol-2-yloxy)-N-tert-butyl-2-methylsulfanylacetamide is CSC(Oc1nc2ccccc2s1)C(=O)NC(C)(C)C.
What is the InChIKey of 2-(1,3-benzothiazol-2-yloxy)-N-tert-butyl-2-methylsulfanylacetamide?
The InChIKey is JBEHLWMWJRBOGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2S2/c1-14(2,3)16-11(17)12(19-4)18-13-15-9-7-5-6-8-10(9)20-13/h5-8,12H,1-4H3,(H,16,17).
What are the key properties of 2-(1,3-benzothiazol-2-yloxy)-N-tert-butyl-2-methylsulfanylacetamide?
2-(1,3-benzothiazol-2-yloxy)-N-tert-butyl-2-methylsulfanylacetamide has a molecular weight of 310.44 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-yloxy)-N-tert-butyl-2-methylsulfanylacetamide is sourced from PubChem (CID 67214100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).