N-(5-methoxy-1,3-benzothiazol-2-yl)-3-methylbutanamide

C13H16N2O2S — CID 653438

IUPACN-(5-methoxy-1,3-benzothiazol-2-yl)-3-methylbutanamide
SMILESCOc1ccc2sc(NC(=O)CC(C)C)nc2c1
InChIInChI=1S/C13H16N2O2S/c1-8(2)6-12(16)15-13-14-10-7-9(17-3)4-5-11(10)18-13/h4-5,7-8H,6H2,1-3H3,(H,14,15,16)
InChIKeyJFJCXZVYYHCHFP-UHFFFAOYSA-N
MW264.35 g/mol
LogP3.29
Rot. Bonds4

About N-(5-methoxy-1,3-benzothiazol-2-yl)-3-methylbutanamide

N-(5-methoxy-1,3-benzothiazol-2-yl)-3-methylbutanamide (PubChem CID 653438) has the molecular formula C13H16N2O2S and a molecular weight of 264.35 g/mol. Its IUPAC name is N-(5-methoxy-1,3-benzothiazol-2-yl)-3-methylbutanamide.

Molecular Properties

Compound NameN-(5-methoxy-1,3-benzothiazol-2-yl)-3-methylbutanamide
PubChem CID653438
Molecular FormulaC13H16N2O2S
Molecular Weight264.35 g/mol
Exact Mass264.09
IUPAC NameN-(5-methoxy-1,3-benzothiazol-2-yl)-3-methylbutanamide
SMILESCOc1ccc2sc(NC(=O)CC(C)C)nc2c1
InChIInChI=1S/C13H16N2O2S/c1-8(2)6-12(16)15-13-14-10-7-9(17-3)4-5-11(10)18-13/h4-5,7-8H,6H2,1-3H3,(H,14,15,16)
InChIKeyJFJCXZVYYHCHFP-UHFFFAOYSA-N
XLogP3.29
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(5-methoxy-1,3-benzothiazol-2-yl)-3-methylbutanamide?
The IUPAC name of N-(5-methoxy-1,3-benzothiazol-2-yl)-3-methylbutanamide (CID 653438) is N-(5-methoxy-1,3-benzothiazol-2-yl)-3-methylbutanamide.
What is the SMILES notation for N-(5-methoxy-1,3-benzothiazol-2-yl)-3-methylbutanamide?
The canonical SMILES for N-(5-methoxy-1,3-benzothiazol-2-yl)-3-methylbutanamide is COc1ccc2sc(NC(=O)CC(C)C)nc2c1.
What is the InChIKey of N-(5-methoxy-1,3-benzothiazol-2-yl)-3-methylbutanamide?
The InChIKey is JFJCXZVYYHCHFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S/c1-8(2)6-12(16)15-13-14-10-7-9(17-3)4-5-11(10)18-13/h4-5,7-8H,6H2,1-3H3,(H,14,15,16).
What are the key properties of N-(5-methoxy-1,3-benzothiazol-2-yl)-3-methylbutanamide?
N-(5-methoxy-1,3-benzothiazol-2-yl)-3-methylbutanamide has a molecular weight of 264.35 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methoxy-1,3-benzothiazol-2-yl)-3-methylbutanamide is sourced from PubChem (CID 653438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).