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

C11H9FN2OS — CID 108761712

IUPAC(E)-N-(6-fluoro-1,3-benzothiazol-2-yl)but-2-enamide
SMILESC/C=C/C(=O)Nc1nc2ccc(F)cc2s1
InChIInChI=1S/C11H9FN2OS/c1-2-3-10(15)14-11-13-8-5-4-7(12)6-9(8)16-11/h2-6H,1H3,(H,13,14,15)/b3-2+
InChIKeyKSGVDFYYXFGBPT-NSCUHMNNSA-N
MW236.27 g/mol
LogP2.95
Rot. Bonds2

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

(E)-N-(6-fluoro-1,3-benzothiazol-2-yl)but-2-enamide (PubChem CID 108761712) has the molecular formula C11H9FN2OS and a molecular weight of 236.27 g/mol. Its IUPAC name is (E)-N-(6-fluoro-1,3-benzothiazol-2-yl)but-2-enamide.

Molecular Properties

Compound Name(E)-N-(6-fluoro-1,3-benzothiazol-2-yl)but-2-enamide
PubChem CID108761712
Molecular FormulaC11H9FN2OS
Molecular Weight236.27 g/mol
Exact Mass236.04
IUPAC Name(E)-N-(6-fluoro-1,3-benzothiazol-2-yl)but-2-enamide
SMILESC/C=C/C(=O)Nc1nc2ccc(F)cc2s1
InChIInChI=1S/C11H9FN2OS/c1-2-3-10(15)14-11-13-8-5-4-7(12)6-9(8)16-11/h2-6H,1H3,(H,13,14,15)/b3-2+
InChIKeyKSGVDFYYXFGBPT-NSCUHMNNSA-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

N-(6-bromo-1,3-benzothiazol-2-yl)but-2-enamide
CID 5196621
(E)-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)prop-2-enamide
CID 7733353
(E)-3-(3,4-dimethoxyphenyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)prop-2-enamide
CID 7733354
2-bromo-N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylpropanamide
CID 17244819
N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylprop-2-enamide
CID 108739014
(E)-3-(5-bromo-2-methoxyphenyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)prop-2-enamide
CID 1395605
(2E,4E)-N-(6-methyl-1,3-benzothiazol-2-yl)hexa-2,4-dienamide
CID 47143968
N-(6-fluoro-1,3-benzothiazol-2-yl)cyclopropanecarboxamide
CID 4228851
N-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylbutanamide
CID 24625327
(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)prop-2-enamide
CID 16548079
3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-(6-fluoro-1,3-benzothiazol-2-yl)prop-2-enamide
CID 4670080
(E)-3-(3-fluorophenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)prop-2-enamide
CID 2666768

Frequently Asked Questions

What is the IUPAC name of (E)-N-(6-fluoro-1,3-benzothiazol-2-yl)but-2-enamide?
The IUPAC name of (E)-N-(6-fluoro-1,3-benzothiazol-2-yl)but-2-enamide (CID 108761712) is (E)-N-(6-fluoro-1,3-benzothiazol-2-yl)but-2-enamide.
What is the SMILES notation for (E)-N-(6-fluoro-1,3-benzothiazol-2-yl)but-2-enamide?
The canonical SMILES for (E)-N-(6-fluoro-1,3-benzothiazol-2-yl)but-2-enamide is C/C=C/C(=O)Nc1nc2ccc(F)cc2s1.
What is the InChIKey of (E)-N-(6-fluoro-1,3-benzothiazol-2-yl)but-2-enamide?
The InChIKey is KSGVDFYYXFGBPT-NSCUHMNNSA-N. The full InChI is InChI=1S/C11H9FN2OS/c1-2-3-10(15)14-11-13-8-5-4-7(12)6-9(8)16-11/h2-6H,1H3,(H,13,14,15)/b3-2+.
What are the key properties of (E)-N-(6-fluoro-1,3-benzothiazol-2-yl)but-2-enamide?
(E)-N-(6-fluoro-1,3-benzothiazol-2-yl)but-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 (E)-N-(6-fluoro-1,3-benzothiazol-2-yl)but-2-enamide is sourced from PubChem (CID 108761712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).