4-(1,3-benzothiazol-2-ylsulfanyl)-N-tert-butylbutanamide

C15H20N2OS2 — CID 3453737

IUPAC4-(1,3-benzothiazol-2-ylsulfanyl)-N-tert-butylbutanamide
SMILESCC(C)(C)NC(=O)CCCSc1nc2ccccc2s1
InChIInChI=1S/C15H20N2OS2/c1-15(2,3)17-13(18)9-6-10-19-14-16-11-7-4-5-8-12(11)20-14/h4-5,7-8H,6,9-10H2,1-3H3,(H,17,18)
InChIKeyFGVBGJFCAVCNHQ-UHFFFAOYSA-N
MW308.47 g/mol
LogP4.08
Rot. Bonds5

About 4-(1,3-benzothiazol-2-ylsulfanyl)-N-tert-butylbutanamide

4-(1,3-benzothiazol-2-ylsulfanyl)-N-tert-butylbutanamide (PubChem CID 3453737) has the molecular formula C15H20N2OS2 and a molecular weight of 308.47 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-ylsulfanyl)-N-tert-butylbutanamide.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-ylsulfanyl)-N-tert-butylbutanamide
PubChem CID3453737
Molecular FormulaC15H20N2OS2
Molecular Weight308.47 g/mol
Exact Mass308.10
IUPAC Name4-(1,3-benzothiazol-2-ylsulfanyl)-N-tert-butylbutanamide
SMILESCC(C)(C)NC(=O)CCCSc1nc2ccccc2s1
InChIInChI=1S/C15H20N2OS2/c1-15(2,3)17-13(18)9-6-10-19-14-16-11-7-4-5-8-12(11)20-14/h4-5,7-8H,6,9-10H2,1-3H3,(H,17,18)
InChIKeyFGVBGJFCAVCNHQ-UHFFFAOYSA-N
XLogP4.08
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.47
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(Methylthio)benzothiazole
CID 11989
N-(1,1-Dimethylethyl)-2-benzothiazolesulfenamide
CID 7230
2-(2-Benzothiazolylthio)acetic acid
CID 80525
N-(2-Methyl-6-benzothiazolyl)acetamide
CID 596481
3-(1,3-Benzothiazol-2-ylsulfanyl)propanoic acid
CID 224561
S-(2-(2-Benzothiazolylamino)-2-oxoethyl) ethanethioate
CID 112568
1-(Benzthiazol-2-ylthio)-propan-2-one
CID 252398
N-(2-amino-1,3-benzothiazol-6-yl)acetamide
CID 231904
3-((2-Benzothiazolylmethyl)amino)-5-ethyl-6-methylpyridin-2(1H)-one
CID 453437
2-(Ethyldisulfanyl)-1,3-benzothiazole
CID 21292518
N-(2-Methyl-1,3-benzothiazol-5-yl)acetamide
CID 596204
2-(2-Benzothiazolylthio)ethanol
CID 20790

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-ylsulfanyl)-N-tert-butylbutanamide?
The IUPAC name of 4-(1,3-benzothiazol-2-ylsulfanyl)-N-tert-butylbutanamide (CID 3453737) is 4-(1,3-benzothiazol-2-ylsulfanyl)-N-tert-butylbutanamide.
What is the SMILES notation for 4-(1,3-benzothiazol-2-ylsulfanyl)-N-tert-butylbutanamide?
The canonical SMILES for 4-(1,3-benzothiazol-2-ylsulfanyl)-N-tert-butylbutanamide is CC(C)(C)NC(=O)CCCSc1nc2ccccc2s1.
What is the InChIKey of 4-(1,3-benzothiazol-2-ylsulfanyl)-N-tert-butylbutanamide?
The InChIKey is FGVBGJFCAVCNHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2OS2/c1-15(2,3)17-13(18)9-6-10-19-14-16-11-7-4-5-8-12(11)20-14/h4-5,7-8H,6,9-10H2,1-3H3,(H,17,18).
What are the key properties of 4-(1,3-benzothiazol-2-ylsulfanyl)-N-tert-butylbutanamide?
4-(1,3-benzothiazol-2-ylsulfanyl)-N-tert-butylbutanamide has a molecular weight of 308.47 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-ylsulfanyl)-N-tert-butylbutanamide is sourced from PubChem (CID 3453737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).