2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-(5-bromo-2-pyridinyl)acetamide

C14H11BrN4OS2 — CID 54764393

IUPAC2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-(5-bromo-2-pyridinyl)acetamide
SMILESNc1ccc2nc(SCC(=O)Nc3ccc(Br)cn3)sc2c1
InChIInChI=1S/C14H11BrN4OS2/c15-8-1-4-12(17-6-8)19-13(20)7-21-14-18-10-3-2-9(16)5-11(10)22-14/h1-6H,7,16H2,(H,17,19,20)
InChIKeyPTWVQIFVZCKKIH-UHFFFAOYSA-N
MW395.31 g/mol
LogP3.77
Rot. Bonds4

About 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-(5-bromo-2-pyridinyl)acetamide

2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-(5-bromo-2-pyridinyl)acetamide (PubChem CID 54764393) has the molecular formula C14H11BrN4OS2 and a molecular weight of 395.31 g/mol. Its IUPAC name is 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-(5-bromo-2-pyridinyl)acetamide.

Molecular Properties

Compound Name2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-(5-bromo-2-pyridinyl)acetamide
PubChem CID54764393
Molecular FormulaC14H11BrN4OS2
Molecular Weight395.31 g/mol
Exact Mass393.96
IUPAC Name2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-(5-bromo-2-pyridinyl)acetamide
SMILESNc1ccc2nc(SCC(=O)Nc3ccc(Br)cn3)sc2c1
InChIInChI=1S/C14H11BrN4OS2/c15-8-1-4-12(17-6-8)19-13(20)7-21-14-18-10-3-2-9(16)5-11(10)22-14/h1-6H,7,16H2,(H,17,19,20)
InChIKeyPTWVQIFVZCKKIH-UHFFFAOYSA-N
XLogP3.77
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.31
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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-(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-pentan-3-ylacetamide
CID 61489831
2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-(cyclopropylmethyl)acetamide
CID 61357673
methyl 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]acetate
CID 760825
2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-butylacetamide
CID 5204003
2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-(2-methylbutan-2-yl)acetamide
CID 61486339
2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide
CID 1026672
2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-(furan-2-ylmethyl)acetamide
CID 684732
3-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]propanoic acid
CID 57063491
5-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]pentanamide
CID 114281764

Frequently Asked Questions

What is the IUPAC name of 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-(5-bromo-2-pyridinyl)acetamide?
The IUPAC name of 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-(5-bromo-2-pyridinyl)acetamide (CID 54764393) is 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-(5-bromo-2-pyridinyl)acetamide.
What is the SMILES notation for 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-(5-bromo-2-pyridinyl)acetamide?
The canonical SMILES for 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-(5-bromo-2-pyridinyl)acetamide is Nc1ccc2nc(SCC(=O)Nc3ccc(Br)cn3)sc2c1.
What is the InChIKey of 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-(5-bromo-2-pyridinyl)acetamide?
The InChIKey is PTWVQIFVZCKKIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrN4OS2/c15-8-1-4-12(17-6-8)19-13(20)7-21-14-18-10-3-2-9(16)5-11(10)22-14/h1-6H,7,16H2,(H,17,19,20).
What are the key properties of 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-(5-bromo-2-pyridinyl)acetamide?
2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-(5-bromo-2-pyridinyl)acetamide has a molecular weight of 395.31 g/mol, XLogP of 3.77, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-(5-bromo-2-pyridinyl)acetamide is sourced from PubChem (CID 54764393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).