3-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpropanamide

C11H12N2OS2 — CID 70410872

IUPAC3-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpropanamide
SMILESCC(CSc1nc2ccccc2s1)C(N)=O
InChIInChI=1S/C11H12N2OS2/c1-7(10(12)14)6-15-11-13-8-4-2-3-5-9(8)16-11/h2-5,7H,6H2,1H3,(H2,12,14)
InChIKeyPBBDWBAYJCOTJX-UHFFFAOYSA-N
MW252.36 g/mol
LogP2.51
Rot. Bonds4

About 3-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpropanamide

3-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpropanamide (PubChem CID 70410872) has the molecular formula C11H12N2OS2 and a molecular weight of 252.36 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpropanamide.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpropanamide
PubChem CID70410872
Molecular FormulaC11H12N2OS2
Molecular Weight252.36 g/mol
Exact Mass252.04
IUPAC Name3-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpropanamide
SMILESCC(CSc1nc2ccccc2s1)C(N)=O
InChIInChI=1S/C11H12N2OS2/c1-7(10(12)14)6-15-11-13-8-4-2-3-5-9(8)16-11/h2-5,7H,6H2,1H3,(H2,12,14)
InChIKeyPBBDWBAYJCOTJX-UHFFFAOYSA-N
XLogP2.51
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpropan-1-ol
CID 66009891
2-amino-5-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxypentanoic acid
CID 142014858
[1-(1,3-benzothiazol-2-ylsulfanyl)-3-methoxycarbonyloxypropan-2-yl] methyl carbonate
CID 23180026
2-(1,3-benzothiazol-2-ylsulfanyl)ethyl 2-methylpropanoate
CID 71381702
(2R)-1-(1,3-benzothiazol-2-ylsulfanyl)-N-methylpropan-2-amine
CID 59439351
2-(1,3-benzothiazol-2-ylsulfanyl)ethyl 2-methylbutanoate
CID 59245507
[3-(1,3-benzothiazol-2-ylsulfanyl)-2-hydroxypropyl]azanium chloride
CID 67591781
1,3-benzothiazol-2-ylsulfanylmethylurea
CID 67593162
(2R)-1-(1,3-benzothiazol-2-ylsulfanyl)hexan-2-ol
CID 100985330
N-[(2S)-1-aminopropan-2-yl]-2-(1,3-benzothiazol-2-ylsulfanyl)acetamide;hydrochloride
CID 120506197
2-(1,3-benzothiazol-2-ylsulfanyl)butanediamide
CID 70410957
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(2R)-1-hydroxypropan-2-yl]acetamide
CID 40617475

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpropanamide?
The IUPAC name of 3-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpropanamide (CID 70410872) is 3-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpropanamide.
What is the SMILES notation for 3-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpropanamide?
The canonical SMILES for 3-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpropanamide is CC(CSc1nc2ccccc2s1)C(N)=O.
What is the InChIKey of 3-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpropanamide?
The InChIKey is PBBDWBAYJCOTJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2OS2/c1-7(10(12)14)6-15-11-13-8-4-2-3-5-9(8)16-11/h2-5,7H,6H2,1H3,(H2,12,14).
What are the key properties of 3-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpropanamide?
3-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpropanamide has a molecular weight of 252.36 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpropanamide is sourced from PubChem (CID 70410872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).