4-[(6-chloro-1,3-benzothiazol-2-yl)amino]butanamide

C11H12ClN3OS — CID 79526160

IUPAC4-[(6-chloro-1,3-benzothiazol-2-yl)amino]butanamide
SMILESNC(=O)CCCNc1nc2ccc(Cl)cc2s1
InChIInChI=1S/C11H12ClN3OS/c12-7-3-4-8-9(6-7)17-11(15-8)14-5-1-2-10(13)16/h3-4,6H,1-2,5H2,(H2,13,16)(H,14,15)
InChIKeyLRSYJSIVWPSAHO-UHFFFAOYSA-N
MW269.76 g/mol
LogP2.63
Rot. Bonds5

About 4-[(6-chloro-1,3-benzothiazol-2-yl)amino]butanamide

4-[(6-chloro-1,3-benzothiazol-2-yl)amino]butanamide (PubChem CID 79526160) has the molecular formula C11H12ClN3OS and a molecular weight of 269.76 g/mol. Its IUPAC name is 4-[(6-chloro-1,3-benzothiazol-2-yl)amino]butanamide.

Molecular Properties

Compound Name4-[(6-chloro-1,3-benzothiazol-2-yl)amino]butanamide
PubChem CID79526160
Molecular FormulaC11H12ClN3OS
Molecular Weight269.76 g/mol
Exact Mass269.04
IUPAC Name4-[(6-chloro-1,3-benzothiazol-2-yl)amino]butanamide
SMILESNC(=O)CCCNc1nc2ccc(Cl)cc2s1
InChIInChI=1S/C11H12ClN3OS/c12-7-3-4-8-9(6-7)17-11(15-8)14-5-1-2-10(13)16/h3-4,6H,1-2,5H2,(H2,13,16)(H,14,15)
InChIKeyLRSYJSIVWPSAHO-UHFFFAOYSA-N
XLogP2.63
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.76
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(6-chloro-1,3-benzothiazol-2-yl)amino]-N-propylpropanamide
CID 79525880
6-chloro-N-(3-methylsulfanylpropyl)-1,3-benzothiazol-2-amine
CID 79526174
4-[(5-methyl-1,3-benzothiazol-2-yl)amino]butanamide
CID 60864154
2-[(5-chloro-1,3-benzothiazol-2-yl)amino]acetamide
CID 43306475
4-[(6-methyl-1,3-benzothiazol-2-yl)amino]butanoic acid
CID 82192999
4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]butanoic acid
CID 82193008
4-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]butanamide
CID 60864153
6-[(6-chloro-1,3-benzothiazol-2-yl)amino]-6-oxohexanoic acid
CID 43529458
6-chloro-N-(2-ethoxyethyl)-1,3-benzothiazol-2-amine
CID 79529020
3-[(6-chloro-1,3-benzothiazol-2-yl)carbamoylamino]propanoic acid
CID 61183125
2-amino-N-(6-chloro-1,3-benzothiazol-2-yl)-2-methylbutanamide
CID 79790796
3-[(6-chloro-1,3-benzothiazol-2-yl)amino]-N,2,2-trimethylpropanamide
CID 106278880

Frequently Asked Questions

What is the IUPAC name of 4-[(6-chloro-1,3-benzothiazol-2-yl)amino]butanamide?
The IUPAC name of 4-[(6-chloro-1,3-benzothiazol-2-yl)amino]butanamide (CID 79526160) is 4-[(6-chloro-1,3-benzothiazol-2-yl)amino]butanamide.
What is the SMILES notation for 4-[(6-chloro-1,3-benzothiazol-2-yl)amino]butanamide?
The canonical SMILES for 4-[(6-chloro-1,3-benzothiazol-2-yl)amino]butanamide is NC(=O)CCCNc1nc2ccc(Cl)cc2s1.
What is the InChIKey of 4-[(6-chloro-1,3-benzothiazol-2-yl)amino]butanamide?
The InChIKey is LRSYJSIVWPSAHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3OS/c12-7-3-4-8-9(6-7)17-11(15-8)14-5-1-2-10(13)16/h3-4,6H,1-2,5H2,(H2,13,16)(H,14,15).
What are the key properties of 4-[(6-chloro-1,3-benzothiazol-2-yl)amino]butanamide?
4-[(6-chloro-1,3-benzothiazol-2-yl)amino]butanamide has a molecular weight of 269.76 g/mol, XLogP of 2.63, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-chloro-1,3-benzothiazol-2-yl)amino]butanamide is sourced from PubChem (CID 79526160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).