2-(1,3-benzothiazol-2-yl)-2-cyano-3-sulfanylbutanamide

C12H11N3OS2 — CID 57138060

IUPAC2-(1,3-benzothiazol-2-yl)-2-cyano-3-sulfanylbutanamide
SMILESCC(S)C(C#N)(C(N)=O)c1nc2ccccc2s1
InChIInChI=1S/C12H11N3OS2/c1-7(17)12(6-13,10(14)16)11-15-8-4-2-3-5-9(8)18-11/h2-5,7,17H,1H3,(H2,14,16)
InChIKeyNQVKNVSNXHLPPM-UHFFFAOYSA-N
MW277.37 g/mol
LogP1.86
Rot. Bonds3

About 2-(1,3-benzothiazol-2-yl)-2-cyano-3-sulfanylbutanamide

2-(1,3-benzothiazol-2-yl)-2-cyano-3-sulfanylbutanamide (PubChem CID 57138060) has the molecular formula C12H11N3OS2 and a molecular weight of 277.37 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-2-cyano-3-sulfanylbutanamide.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)-2-cyano-3-sulfanylbutanamide
PubChem CID57138060
Molecular FormulaC12H11N3OS2
Molecular Weight277.37 g/mol
Exact Mass277.03
IUPAC Name2-(1,3-benzothiazol-2-yl)-2-cyano-3-sulfanylbutanamide
SMILESCC(S)C(C#N)(C(N)=O)c1nc2ccccc2s1
InChIInChI=1S/C12H11N3OS2/c1-7(17)12(6-13,10(14)16)11-15-8-4-2-3-5-9(8)18-11/h2-5,7,17H,1H3,(H2,14,16)
InChIKeyNQVKNVSNXHLPPM-UHFFFAOYSA-N
XLogP1.86
TPSA79.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[2-(1,3-benzothiazol-2-yl)propan-2-yl]-1,3-benzothiazole
CID 11781873
2-tert-butyl-1,3-benzothiazole;bis(carbamothioic S-acid);propanoic acid
CID 173410321
2-(1,3-benzothiazol-2-yl)-2,2-difluoroacetic acid
CID 71758128
2-methyl-1,3-benzothiazole;urea
CID 161197769
dipropan-2-yl 2-(1,3-benzothiazol-2-yl)propanedioate
CID 44721597
(Z)-2-(1,3-benzothiazol-2-yl)-4-chloro-3-hydroxypent-2-enenitrile
CID 135600385
3-amino-2-(1,3-benzothiazol-2-ylmethyl)-2-methyl-3-oxopropanoic acid
CID 114899756
acetic acid;1,3-benzothiazol-2-amine
CID 172786962
(2S,3R)-2-(1,3-benzothiazol-2-yl)-2-chloro-4-methylpentan-3-ol
CID 10901653
3-acetyl-3-(1,3-benzothiazol-2-yl)pentanedioic acid
CID 91100037
zinc 3-(1,3-benzothiazol-2-yl)-4-methyl-3-sulfidocarbonylpentanoate
CID 88519591
2-methyl-1,3-benzothiazole;sulfanylurea
CID 175000494

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)-2-cyano-3-sulfanylbutanamide?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)-2-cyano-3-sulfanylbutanamide (CID 57138060) is 2-(1,3-benzothiazol-2-yl)-2-cyano-3-sulfanylbutanamide.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)-2-cyano-3-sulfanylbutanamide?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-2-cyano-3-sulfanylbutanamide is CC(S)C(C#N)(C(N)=O)c1nc2ccccc2s1.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)-2-cyano-3-sulfanylbutanamide?
The InChIKey is NQVKNVSNXHLPPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3OS2/c1-7(17)12(6-13,10(14)16)11-15-8-4-2-3-5-9(8)18-11/h2-5,7,17H,1H3,(H2,14,16).
What are the key properties of 2-(1,3-benzothiazol-2-yl)-2-cyano-3-sulfanylbutanamide?
2-(1,3-benzothiazol-2-yl)-2-cyano-3-sulfanylbutanamide has a molecular weight of 277.37 g/mol, XLogP of 1.86, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-yl)-2-cyano-3-sulfanylbutanamide is sourced from PubChem (CID 57138060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).