N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylprop-2-enamide

C11H9FN2OS — CID 108739014

IUPACN-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylprop-2-enamide
SMILESC=C(C)C(=O)Nc1nc2ccc(F)cc2s1
InChIInChI=1S/C11H9FN2OS/c1-6(2)10(15)14-11-13-8-4-3-7(12)5-9(8)16-11/h3-5H,1H2,2H3,(H,13,14,15)
InChIKeyAEQYRBWTOMPMOB-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.95
Rot. Bonds2

About N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylprop-2-enamide

N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylprop-2-enamide (PubChem CID 108739014) has the molecular formula C11H9FN2OS and a molecular weight of 236.27 g/mol. Its IUPAC name is N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylprop-2-enamide.

Molecular Properties

Compound NameN-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylprop-2-enamide
PubChem CID108739014
Molecular FormulaC11H9FN2OS
Molecular Weight236.27 g/mol
Exact Mass236.04
IUPAC NameN-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylprop-2-enamide
SMILESC=C(C)C(=O)Nc1nc2ccc(F)cc2s1
InChIInChI=1S/C11H9FN2OS/c1-6(2)10(15)14-11-13-8-4-3-7(12)5-9(8)16-11/h3-5H,1H2,2H3,(H,13,14,15)
InChIKeyAEQYRBWTOMPMOB-UHFFFAOYSA-N
XLogP2.95
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.95
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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Related Compounds

2-bromo-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylpropanamide
CID 17244819
(E)-N-(6-fluoro-1,3-benzothiazol-2-yl)but-2-enamide
CID 108761712
N-(6-fluoro-1,3-benzothiazol-2-yl)cyclopropanecarboxamide
CID 4228851
N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylbutanamide
CID 24625327
2-[ethyl(2-methylprop-2-enyl)amino]-N-(6-fluoro-1,3-benzothiazol-2-yl)propanamide
CID 112810877
cis-(1S,3R)-3-[(6-fluoro-1,3-benzothiazol-2-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 95389450
N-(6-fluoro-1,3-benzothiazol-2-yl)-3-methyloxetane-3-carboxamide
CID 146022316
(2R)-2-bromo-N-(6-fluoro-1,3-benzothiazol-2-yl)pentanamide
CID 28662479
N-(6-fluoro-1,3-benzothiazol-2-yl)-3-methylsulfanylbenzamide
CID 7565106
1-methyl-3-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]urea
CID 146255562
2-ethylsulfonyl-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide
CID 7578610
ethyl 2-[2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylacetate
CID 42982352

Frequently Asked Questions

What is the IUPAC name of N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylprop-2-enamide?
The IUPAC name of N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylprop-2-enamide (CID 108739014) is N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylprop-2-enamide.
What is the SMILES notation for N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylprop-2-enamide?
The canonical SMILES for N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylprop-2-enamide is C=C(C)C(=O)Nc1nc2ccc(F)cc2s1.
What is the InChIKey of N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylprop-2-enamide?
The InChIKey is AEQYRBWTOMPMOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FN2OS/c1-6(2)10(15)14-11-13-8-4-3-7(12)5-9(8)16-11/h3-5H,1H2,2H3,(H,13,14,15).
What are the key properties of N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylprop-2-enamide?
N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylprop-2-enamide has a molecular weight of 236.27 g/mol, XLogP of 2.95, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylprop-2-enamide is sourced from PubChem (CID 108739014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).