2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-benzylideneamino]acetamide

C16H13N3OS2 — CID 5334879

IUPAC2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-benzylideneamino]acetamide
SMILESO=C(CSc1nc2ccccc2s1)N/N=C/c1ccccc1
InChIInChI=1S/C16H13N3OS2/c20-15(19-17-10-12-6-2-1-3-7-12)11-21-16-18-13-8-4-5-9-14(13)22-16/h1-10H,11H2,(H,19,20)/b17-10+
InChIKeySSMRCFLCGZRUDT-LICLKQGHSA-N
MW327.43 g/mol
LogP3.54
Rot. Bonds5

About 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-benzylideneamino]acetamide

2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-benzylideneamino]acetamide (PubChem CID 5334879) has the molecular formula C16H13N3OS2 and a molecular weight of 327.43 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-benzylideneamino]acetamide.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-benzylideneamino]acetamide
PubChem CID5334879
Molecular FormulaC16H13N3OS2
Molecular Weight327.43 g/mol
Exact Mass327.05
IUPAC Name2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-benzylideneamino]acetamide
SMILESO=C(CSc1nc2ccccc2s1)N/N=C/c1ccccc1
InChIInChI=1S/C16H13N3OS2/c20-15(19-17-10-12-6-2-1-3-7-12)11-21-16-18-13-8-4-5-9-14(13)22-16/h1-10H,11H2,(H,19,20)/b17-10+
InChIKeySSMRCFLCGZRUDT-LICLKQGHSA-N
XLogP3.54
TPSA54.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-benzylideneamino]acetamide?
The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-benzylideneamino]acetamide (CID 5334879) is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-benzylideneamino]acetamide.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-benzylideneamino]acetamide?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-benzylideneamino]acetamide is O=C(CSc1nc2ccccc2s1)N/N=C/c1ccccc1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-benzylideneamino]acetamide?
The InChIKey is SSMRCFLCGZRUDT-LICLKQGHSA-N. The full InChI is InChI=1S/C16H13N3OS2/c20-15(19-17-10-12-6-2-1-3-7-12)11-21-16-18-13-8-4-5-9-14(13)22-16/h1-10H,11H2,(H,19,20)/b17-10+.
What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-benzylideneamino]acetamide?
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-benzylideneamino]acetamide has a molecular weight of 327.43 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-benzylideneamino]acetamide is sourced from PubChem (CID 5334879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).