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

C11H12N2OS2 — CID 15005944

IUPAC3-(1,3-benzothiazol-2-ylsulfanyl)-N-methylpropanamide
SMILESCNC(=O)CCSc1nc2ccccc2s1
InChIInChI=1S/C11H12N2OS2/c1-12-10(14)6-7-15-11-13-8-4-2-3-5-9(8)16-11/h2-5H,6-7H2,1H3,(H,12,14)
InChIKeyFZZJRXOPEOSEKB-UHFFFAOYSA-N
MW252.36 g/mol
LogP2.52
Rot. Bonds4

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

3-(1,3-benzothiazol-2-ylsulfanyl)-N-methylpropanamide (PubChem CID 15005944) has the molecular formula C11H12N2OS2 and a molecular weight of 252.36 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-ylsulfanyl)-N-methylpropanamide.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-ylsulfanyl)-N-methylpropanamide
PubChem CID15005944
Molecular FormulaC11H12N2OS2
Molecular Weight252.36 g/mol
Exact Mass252.04
IUPAC Name3-(1,3-benzothiazol-2-ylsulfanyl)-N-methylpropanamide
SMILESCNC(=O)CCSc1nc2ccccc2s1
InChIInChI=1S/C11H12N2OS2/c1-12-10(14)6-7-15-11-13-8-4-2-3-5-9(8)16-11/h2-5H,6-7H2,1H3,(H,12,14)
InChIKeyFZZJRXOPEOSEKB-UHFFFAOYSA-N
XLogP2.52
TPSA41.99 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 ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-ylsulfanyl)-N-methylpropanamide?
The IUPAC name of 3-(1,3-benzothiazol-2-ylsulfanyl)-N-methylpropanamide (CID 15005944) is 3-(1,3-benzothiazol-2-ylsulfanyl)-N-methylpropanamide.
What is the SMILES notation for 3-(1,3-benzothiazol-2-ylsulfanyl)-N-methylpropanamide?
The canonical SMILES for 3-(1,3-benzothiazol-2-ylsulfanyl)-N-methylpropanamide is CNC(=O)CCSc1nc2ccccc2s1.
What is the InChIKey of 3-(1,3-benzothiazol-2-ylsulfanyl)-N-methylpropanamide?
The InChIKey is FZZJRXOPEOSEKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2OS2/c1-12-10(14)6-7-15-11-13-8-4-2-3-5-9(8)16-11/h2-5H,6-7H2,1H3,(H,12,14).
What are the key properties of 3-(1,3-benzothiazol-2-ylsulfanyl)-N-methylpropanamide?
3-(1,3-benzothiazol-2-ylsulfanyl)-N-methylpropanamide has a molecular weight of 252.36 g/mol, XLogP of 2.52, 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)-N-methylpropanamide is sourced from PubChem (CID 15005944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).