N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)butanamide

C12H13ClN2OS — CID 7193072

IUPACN-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)butanamide
SMILESCCCC(=O)Nc1nc2c(C)c(Cl)ccc2s1
InChIInChI=1S/C12H13ClN2OS/c1-3-4-10(16)14-12-15-11-7(2)8(13)5-6-9(11)17-12/h5-6H,3-4H2,1-2H3,(H,14,15,16)
InChIKeyGRNJZPWGDJASAE-UHFFFAOYSA-N
MW268.77 g/mol
LogP4.00
Rot. Bonds3

About N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)butanamide

N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)butanamide (PubChem CID 7193072) has the molecular formula C12H13ClN2OS and a molecular weight of 268.77 g/mol. Its IUPAC name is N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)butanamide.

Molecular Properties

Compound NameN-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)butanamide
PubChem CID7193072
Molecular FormulaC12H13ClN2OS
Molecular Weight268.77 g/mol
Exact Mass268.04
IUPAC NameN-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)butanamide
SMILESCCCC(=O)Nc1nc2c(C)c(Cl)ccc2s1
InChIInChI=1S/C12H13ClN2OS/c1-3-4-10(16)14-12-15-11-7(2)8(13)5-6-9(11)17-12/h5-6H,3-4H2,1-2H3,(H,14,15,16)
InChIKeyGRNJZPWGDJASAE-UHFFFAOYSA-N
XLogP4.00
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.77
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)butanamide?
The IUPAC name of N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)butanamide (CID 7193072) is N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)butanamide.
What is the SMILES notation for N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)butanamide?
The canonical SMILES for N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)butanamide is CCCC(=O)Nc1nc2c(C)c(Cl)ccc2s1.
What is the InChIKey of N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)butanamide?
The InChIKey is GRNJZPWGDJASAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2OS/c1-3-4-10(16)14-12-15-11-7(2)8(13)5-6-9(11)17-12/h5-6H,3-4H2,1-2H3,(H,14,15,16).
What are the key properties of N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)butanamide?
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)butanamide has a molecular weight of 268.77 g/mol, XLogP of 4.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)butanamide is sourced from PubChem (CID 7193072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).