N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-methylpropanamide

C13H16N2O3S — CID 5310571

IUPACN-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-methylpropanamide
SMILESCOc1ccc(OC)c2sc(NC(=O)C(C)C)nc12
InChIInChI=1S/C13H16N2O3S/c1-7(2)12(16)15-13-14-10-8(17-3)5-6-9(18-4)11(10)19-13/h5-7H,1-4H3,(H,14,15,16)
InChIKeyJRKLCUYJOMVKHW-UHFFFAOYSA-N
MW280.35 g/mol
LogP2.91
Rot. Bonds4

About N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-methylpropanamide

N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-methylpropanamide (PubChem CID 5310571) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-methylpropanamide.

Molecular Properties

Compound NameN-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-methylpropanamide
PubChem CID5310571
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC NameN-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-methylpropanamide
SMILESCOc1ccc(OC)c2sc(NC(=O)C(C)C)nc12
InChIInChI=1S/C13H16N2O3S/c1-7(2)12(16)15-13-14-10-8(17-3)5-6-9(18-4)11(10)19-13/h5-7H,1-4H3,(H,14,15,16)
InChIKeyJRKLCUYJOMVKHW-UHFFFAOYSA-N
XLogP2.91
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-methylpropanamide?
The IUPAC name of N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-methylpropanamide (CID 5310571) is N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-methylpropanamide.
What is the SMILES notation for N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-methylpropanamide?
The canonical SMILES for N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-methylpropanamide is COc1ccc(OC)c2sc(NC(=O)C(C)C)nc12.
What is the InChIKey of N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-methylpropanamide?
The InChIKey is JRKLCUYJOMVKHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3S/c1-7(2)12(16)15-13-14-10-8(17-3)5-6-9(18-4)11(10)19-13/h5-7H,1-4H3,(H,14,15,16).
What are the key properties of N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-methylpropanamide?
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-methylpropanamide has a molecular weight of 280.35 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-methylpropanamide is sourced from PubChem (CID 5310571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).