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

C16H12FN3OS2 — CID 6870696

IUPAC2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(2-fluorophenyl)methylideneamino]acetamide
SMILESO=C(CSc1nc2ccccc2s1)N/N=C/c1ccccc1F
InChIInChI=1S/C16H12FN3OS2/c17-12-6-2-1-5-11(12)9-18-20-15(21)10-22-16-19-13-7-3-4-8-14(13)23-16/h1-9H,10H2,(H,20,21)/b18-9+
InChIKeyDCTQHRJJJROGHK-GIJQJNRQSA-N
MW345.42 g/mol
LogP3.68
Rot. Bonds5

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

2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(2-fluorophenyl)methylideneamino]acetamide (PubChem CID 6870696) has the molecular formula C16H12FN3OS2 and a molecular weight of 345.42 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(2-fluorophenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(2-fluorophenyl)methylideneamino]acetamide
PubChem CID6870696
Molecular FormulaC16H12FN3OS2
Molecular Weight345.42 g/mol
Exact Mass345.04
IUPAC Name2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(2-fluorophenyl)methylideneamino]acetamide
SMILESO=C(CSc1nc2ccccc2s1)N/N=C/c1ccccc1F
InChIInChI=1S/C16H12FN3OS2/c17-12-6-2-1-5-11(12)9-18-20-15(21)10-22-16-19-13-7-3-4-8-14(13)23-16/h1-9H,10H2,(H,20,21)/b18-9+
InChIKeyDCTQHRJJJROGHK-GIJQJNRQSA-N
XLogP3.68
TPSA54.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 53.68
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)-(2-fluorophenyl)methylideneamino]acetamide?
The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(2-fluorophenyl)methylideneamino]acetamide (CID 6870696) is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(2-fluorophenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(2-fluorophenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(2-fluorophenyl)methylideneamino]acetamide is O=C(CSc1nc2ccccc2s1)N/N=C/c1ccccc1F.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(2-fluorophenyl)methylideneamino]acetamide?
The InChIKey is DCTQHRJJJROGHK-GIJQJNRQSA-N. The full InChI is InChI=1S/C16H12FN3OS2/c17-12-6-2-1-5-11(12)9-18-20-15(21)10-22-16-19-13-7-3-4-8-14(13)23-16/h1-9H,10H2,(H,20,21)/b18-9+.
What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(2-fluorophenyl)methylideneamino]acetamide?
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(2-fluorophenyl)methylideneamino]acetamide has a molecular weight of 345.42 g/mol, XLogP of 3.68, 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)-(2-fluorophenyl)methylideneamino]acetamide is sourced from PubChem (CID 6870696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).