N-(1,2-benzothiazol-5-yl)-2-fluoroprop-2-enamide

C10H7FN2OS — CID 167960801

IUPACN-(1,2-benzothiazol-5-yl)-2-fluoroprop-2-enamide
SMILESC=C(F)C(=O)Nc1ccc2sncc2c1
InChIInChI=1S/C10H7FN2OS/c1-6(11)10(14)13-8-2-3-9-7(4-8)5-12-15-9/h2-5H,1H2,(H,13,14)
InChIKeyHIGPQBLCVSGQOG-UHFFFAOYSA-N
MW222.24 g/mol
LogP2.72
Rot. Bonds2

About N-(1,2-benzothiazol-5-yl)-2-fluoroprop-2-enamide

N-(1,2-benzothiazol-5-yl)-2-fluoroprop-2-enamide (PubChem CID 167960801) has the molecular formula C10H7FN2OS and a molecular weight of 222.24 g/mol. Its IUPAC name is N-(1,2-benzothiazol-5-yl)-2-fluoroprop-2-enamide.

Molecular Properties

Compound NameN-(1,2-benzothiazol-5-yl)-2-fluoroprop-2-enamide
PubChem CID167960801
Molecular FormulaC10H7FN2OS
Molecular Weight222.24 g/mol
Exact Mass222.03
IUPAC NameN-(1,2-benzothiazol-5-yl)-2-fluoroprop-2-enamide
SMILESC=C(F)C(=O)Nc1ccc2sncc2c1
InChIInChI=1S/C10H7FN2OS/c1-6(11)10(14)13-8-2-3-9-7(4-8)5-12-15-9/h2-5H,1H2,(H,13,14)
InChIKeyHIGPQBLCVSGQOG-UHFFFAOYSA-N
XLogP2.72
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1,2-benzothiazol-5-yl)-2-fluoroprop-2-enamide?
The IUPAC name of N-(1,2-benzothiazol-5-yl)-2-fluoroprop-2-enamide (CID 167960801) is N-(1,2-benzothiazol-5-yl)-2-fluoroprop-2-enamide.
What is the SMILES notation for N-(1,2-benzothiazol-5-yl)-2-fluoroprop-2-enamide?
The canonical SMILES for N-(1,2-benzothiazol-5-yl)-2-fluoroprop-2-enamide is C=C(F)C(=O)Nc1ccc2sncc2c1.
What is the InChIKey of N-(1,2-benzothiazol-5-yl)-2-fluoroprop-2-enamide?
The InChIKey is HIGPQBLCVSGQOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7FN2OS/c1-6(11)10(14)13-8-2-3-9-7(4-8)5-12-15-9/h2-5H,1H2,(H,13,14).
What are the key properties of N-(1,2-benzothiazol-5-yl)-2-fluoroprop-2-enamide?
N-(1,2-benzothiazol-5-yl)-2-fluoroprop-2-enamide has a molecular weight of 222.24 g/mol, XLogP of 2.72, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,2-benzothiazol-5-yl)-2-fluoroprop-2-enamide is sourced from PubChem (CID 167960801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).