2-tert-butylsulfanyl-N-(6-chloro-1,3-benzothiazol-2-yl)acetamide

C13H15ClN2OS2 — CID 112794492

IUPAC2-tert-butylsulfanyl-N-(6-chloro-1,3-benzothiazol-2-yl)acetamide
SMILESCC(C)(C)SCC(=O)Nc1nc2ccc(Cl)cc2s1
InChIInChI=1S/C13H15ClN2OS2/c1-13(2,3)18-7-11(17)16-12-15-9-5-4-8(14)6-10(9)19-12/h4-6H,7H2,1-3H3,(H,15,16,17)
InChIKeyFVWBNORNEVSHLI-UHFFFAOYSA-N
MW314.86 g/mol
LogP4.42
Rot. Bonds3

About 2-tert-butylsulfanyl-N-(6-chloro-1,3-benzothiazol-2-yl)acetamide

2-tert-butylsulfanyl-N-(6-chloro-1,3-benzothiazol-2-yl)acetamide (PubChem CID 112794492) has the molecular formula C13H15ClN2OS2 and a molecular weight of 314.86 g/mol. Its IUPAC name is 2-tert-butylsulfanyl-N-(6-chloro-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-tert-butylsulfanyl-N-(6-chloro-1,3-benzothiazol-2-yl)acetamide
PubChem CID112794492
Molecular FormulaC13H15ClN2OS2
Molecular Weight314.86 g/mol
Exact Mass314.03
IUPAC Name2-tert-butylsulfanyl-N-(6-chloro-1,3-benzothiazol-2-yl)acetamide
SMILESCC(C)(C)SCC(=O)Nc1nc2ccc(Cl)cc2s1
InChIInChI=1S/C13H15ClN2OS2/c1-13(2,3)18-7-11(17)16-12-15-9-5-4-8(14)6-10(9)19-12/h4-6H,7H2,1-3H3,(H,15,16,17)
InChIKeyFVWBNORNEVSHLI-UHFFFAOYSA-N
XLogP4.42
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.86
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-N-(6-chloro-1,3-benzothiazol-2-yl)-2-methylbutanamide
CID 79790796
N-(6-chloro-1,3-benzothiazol-2-yl)-2-phosphonatoacetamide
CID 2075016
6-[(6-chloro-1,3-benzothiazol-2-yl)amino]-6-oxohexanoic acid
CID 43529458
N-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-sulfanylphenyl)acetamide
CID 107020051
N-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)acetamide
CID 2109067
N-(6-chloro-1,3-benzothiazol-2-yl)-2,2,2-trifluoroacetamide
CID 4099366
N-(6-amino-1,3-benzothiazol-2-yl)-3-tert-butylsulfanylpropanamide
CID 29295136
2-(butan-2-ylamino)-N-(6-chloro-1,3-benzothiazol-2-yl)acetamide
CID 60852655
4-(4-tert-butylphenoxy)-N-(6-chloro-1,3-benzothiazol-2-yl)butanamide
CID 7942434
N-(6-chloro-1,3-benzothiazol-2-yl)-4-oxo-4-phenylbutanamide
CID 71454867
N-(6-chloro-1,3-benzothiazol-2-yl)-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 29455630
N-(6-chloro-1,3-benzothiazol-2-yl)-2-piperazin-1-ylacetamide
CID 43130620

Frequently Asked Questions

What is the IUPAC name of 2-tert-butylsulfanyl-N-(6-chloro-1,3-benzothiazol-2-yl)acetamide?
The IUPAC name of 2-tert-butylsulfanyl-N-(6-chloro-1,3-benzothiazol-2-yl)acetamide (CID 112794492) is 2-tert-butylsulfanyl-N-(6-chloro-1,3-benzothiazol-2-yl)acetamide.
What is the SMILES notation for 2-tert-butylsulfanyl-N-(6-chloro-1,3-benzothiazol-2-yl)acetamide?
The canonical SMILES for 2-tert-butylsulfanyl-N-(6-chloro-1,3-benzothiazol-2-yl)acetamide is CC(C)(C)SCC(=O)Nc1nc2ccc(Cl)cc2s1.
What is the InChIKey of 2-tert-butylsulfanyl-N-(6-chloro-1,3-benzothiazol-2-yl)acetamide?
The InChIKey is FVWBNORNEVSHLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2OS2/c1-13(2,3)18-7-11(17)16-12-15-9-5-4-8(14)6-10(9)19-12/h4-6H,7H2,1-3H3,(H,15,16,17).
What are the key properties of 2-tert-butylsulfanyl-N-(6-chloro-1,3-benzothiazol-2-yl)acetamide?
2-tert-butylsulfanyl-N-(6-chloro-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 314.86 g/mol, XLogP of 4.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylsulfanyl-N-(6-chloro-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 112794492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).