2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-butylacetamide

C13H17N3OS2 — CID 5204003

IUPAC2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-butylacetamide
SMILESCCCCNC(=O)CSc1nc2ccc(N)cc2s1
InChIInChI=1S/C13H17N3OS2/c1-2-3-6-15-12(17)8-18-13-16-10-5-4-9(14)7-11(10)19-13/h4-5,7H,2-3,6,8,14H2,1H3,(H,15,17)
InChIKeyBPVCMEMNGNJAEQ-UHFFFAOYSA-N
MW295.43 g/mol
LogP2.89
Rot. Bonds6

About 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-butylacetamide

2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-butylacetamide (PubChem CID 5204003) has the molecular formula C13H17N3OS2 and a molecular weight of 295.43 g/mol. Its IUPAC name is 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-butylacetamide.

Molecular Properties

Compound Name2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-butylacetamide
PubChem CID5204003
Molecular FormulaC13H17N3OS2
Molecular Weight295.43 g/mol
Exact Mass295.08
IUPAC Name2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-butylacetamide
SMILESCCCCNC(=O)CSc1nc2ccc(N)cc2s1
InChIInChI=1S/C13H17N3OS2/c1-2-3-6-15-12(17)8-18-13-16-10-5-4-9(14)7-11(10)19-13/h4-5,7H,2-3,6,8,14H2,1H3,(H,15,17)
InChIKeyBPVCMEMNGNJAEQ-UHFFFAOYSA-N
XLogP2.89
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.43
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-butylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-pentan-3-ylacetamide
CID 61489831
2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-(cyclopropylmethyl)acetamide
CID 61357673
2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-(2-methylbutan-2-yl)acetamide
CID 61486339
methyl 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]acetate
CID 760825
2-butylsulfanyl-1,3-benzothiazol-6-amine
CID 3101507
2-[(6-amino-1,3-benzothiazol-2-yl)sulfinyl]-N-butylacetamide
CID 61486047
2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide
CID 684732
2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 1252649
2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-cyclohexylacetamide
CID 883492
2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-(1,3-oxazol-2-yl)acetamide
CID 54764573
2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-(5-bromo-2-pyridinyl)acetamide
CID 54764393
2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide
CID 1026672

Frequently Asked Questions

What is the IUPAC name of 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-butylacetamide?
The IUPAC name of 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-butylacetamide (CID 5204003) is 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-butylacetamide.
What is the SMILES notation for 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-butylacetamide?
The canonical SMILES for 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-butylacetamide is CCCCNC(=O)CSc1nc2ccc(N)cc2s1.
What is the InChIKey of 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-butylacetamide?
The InChIKey is BPVCMEMNGNJAEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3OS2/c1-2-3-6-15-12(17)8-18-13-16-10-5-4-9(14)7-11(10)19-13/h4-5,7H,2-3,6,8,14H2,1H3,(H,15,17).
What are the key properties of 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-butylacetamide?
2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-butylacetamide has a molecular weight of 295.43 g/mol, XLogP of 2.89, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-butylacetamide is sourced from PubChem (CID 5204003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).