N-[6-[(2-chloroacetyl)amino]-1,3-benzothiazol-2-yl]butanamide

C13H14ClN3O2S — CID 141458638

IUPACN-[6-[(2-chloroacetyl)amino]-1,3-benzothiazol-2-yl]butanamide
SMILESCCCC(=O)Nc1nc2ccc(NC(=O)CCl)cc2s1
InChIInChI=1S/C13H14ClN3O2S/c1-2-3-11(18)17-13-16-9-5-4-8(6-10(9)20-13)15-12(19)7-14/h4-6H,2-3,7H2,1H3,(H,15,19)(H,16,17,18)
InChIKeyANFKXNGQHVEQJO-UHFFFAOYSA-N
MW311.79 g/mol
LogP3.21
Rot. Bonds5

About N-[6-[(2-chloroacetyl)amino]-1,3-benzothiazol-2-yl]butanamide

N-[6-[(2-chloroacetyl)amino]-1,3-benzothiazol-2-yl]butanamide (PubChem CID 141458638) has the molecular formula C13H14ClN3O2S and a molecular weight of 311.79 g/mol. Its IUPAC name is N-[6-[(2-chloroacetyl)amino]-1,3-benzothiazol-2-yl]butanamide.

Molecular Properties

Compound NameN-[6-[(2-chloroacetyl)amino]-1,3-benzothiazol-2-yl]butanamide
PubChem CID141458638
Molecular FormulaC13H14ClN3O2S
Molecular Weight311.79 g/mol
Exact Mass311.05
IUPAC NameN-[6-[(2-chloroacetyl)amino]-1,3-benzothiazol-2-yl]butanamide
SMILESCCCC(=O)Nc1nc2ccc(NC(=O)CCl)cc2s1
InChIInChI=1S/C13H14ClN3O2S/c1-2-3-11(18)17-13-16-9-5-4-8(6-10(9)20-13)15-12(19)7-14/h4-6H,2-3,7H2,1H3,(H,15,19)(H,16,17,18)
InChIKeyANFKXNGQHVEQJO-UHFFFAOYSA-N
XLogP3.21
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.79
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-(6-ethyl-1,3-benzothiazol-2-yl)butanamide
CID 2410170
N-[2-[(2Z)-2-butan-2-ylidenehydrazinyl]-1,3-benzothiazol-6-yl]butanamide
CID 50882149
N-[2-(butanoylamino)-1,3-benzothiazol-6-yl]-3,5-dimethoxybenzamide
CID 3160184
N-[[2-(butanoylamino)-1,3-benzothiazol-6-yl]carbamothioyl]-4-chlorobenzamide
CID 22779775
N-[6-[2-(3-methylanilino)-2-oxoethyl]-1,3-benzothiazol-2-yl]butanamide
CID 46289861
N-(6-bromo-1,3-benzothiazol-2-yl)-2-chloroacetamide
CID 2384252
N-[2-(butanoylamino)-1,3-benzothiazol-6-yl]-2-methoxy-3-methylbenzamide
CID 19629659
N-[6-[[2-(4-butan-2-ylphenoxy)acetyl]amino]-1,3-benzothiazol-2-yl]butanamide
CID 22778343
N-[6-[[2-(4-nitrophenoxy)acetyl]amino]-1,3-benzothiazol-2-yl]butanamide
CID 22776248
4-amino-3-(5-bromothiophen-2-yl)-N-[2-(butanoylamino)-1,3-benzothiazol-6-yl]butanamide
CID 166365423
N-(2-acetamido-1,3-benzothiazol-6-yl)-3-(4-ethylphenyl)propanamide
CID 55769442
N-[2-(3,5-dimethylpyrazol-1-yl)-1,3-benzothiazol-6-yl]butanamide
CID 50882295

Frequently Asked Questions

What is the IUPAC name of N-[6-[(2-chloroacetyl)amino]-1,3-benzothiazol-2-yl]butanamide?
The IUPAC name of N-[6-[(2-chloroacetyl)amino]-1,3-benzothiazol-2-yl]butanamide (CID 141458638) is N-[6-[(2-chloroacetyl)amino]-1,3-benzothiazol-2-yl]butanamide.
What is the SMILES notation for N-[6-[(2-chloroacetyl)amino]-1,3-benzothiazol-2-yl]butanamide?
The canonical SMILES for N-[6-[(2-chloroacetyl)amino]-1,3-benzothiazol-2-yl]butanamide is CCCC(=O)Nc1nc2ccc(NC(=O)CCl)cc2s1.
What is the InChIKey of N-[6-[(2-chloroacetyl)amino]-1,3-benzothiazol-2-yl]butanamide?
The InChIKey is ANFKXNGQHVEQJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O2S/c1-2-3-11(18)17-13-16-9-5-4-8(6-10(9)20-13)15-12(19)7-14/h4-6H,2-3,7H2,1H3,(H,15,19)(H,16,17,18).
What are the key properties of N-[6-[(2-chloroacetyl)amino]-1,3-benzothiazol-2-yl]butanamide?
N-[6-[(2-chloroacetyl)amino]-1,3-benzothiazol-2-yl]butanamide has a molecular weight of 311.79 g/mol, XLogP of 3.21, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[(2-chloroacetyl)amino]-1,3-benzothiazol-2-yl]butanamide is sourced from PubChem (CID 141458638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).