N-(6-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide

C17H13FN2OS2 — CID 4308035

IUPACN-(6-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide
SMILESC=CCn1/c(=N/C(=O)C=Cc2cccs2)sc2cc(F)ccc21
InChIInChI=1S/C17H13FN2OS2/c1-2-9-20-14-7-5-12(18)11-15(14)23-17(20)19-16(21)8-6-13-4-3-10-22-13/h2-8,10-11H,1,9H2/b8-6?,19-17-
InChIKeyHRABKJQRIGLDSY-PRMVPPTRSA-N
MW344.44 g/mol
LogP4.23
Rot. Bonds4

About N-(6-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide

N-(6-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide (PubChem CID 4308035) has the molecular formula C17H13FN2OS2 and a molecular weight of 344.44 g/mol. Its IUPAC name is N-(6-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide.

Molecular Properties

Compound NameN-(6-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide
PubChem CID4308035
Molecular FormulaC17H13FN2OS2
Molecular Weight344.44 g/mol
Exact Mass344.05
IUPAC NameN-(6-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide
SMILESC=CCn1/c(=N/C(=O)C=Cc2cccs2)sc2cc(F)ccc21
InChIInChI=1S/C17H13FN2OS2/c1-2-9-20-14-7-5-12(18)11-15(14)23-17(20)19-16(21)8-6-13-4-3-10-22-13/h2-8,10-11H,1,9H2/b8-6?,19-17-
InChIKeyHRABKJQRIGLDSY-PRMVPPTRSA-N
XLogP4.23
TPSA34.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(6-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide?
The IUPAC name of N-(6-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide (CID 4308035) is N-(6-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide.
What is the SMILES notation for N-(6-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide?
The canonical SMILES for N-(6-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide is C=CCn1/c(=N/C(=O)C=Cc2cccs2)sc2cc(F)ccc21.
What is the InChIKey of N-(6-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide?
The InChIKey is HRABKJQRIGLDSY-PRMVPPTRSA-N. The full InChI is InChI=1S/C17H13FN2OS2/c1-2-9-20-14-7-5-12(18)11-15(14)23-17(20)19-16(21)8-6-13-4-3-10-22-13/h2-8,10-11H,1,9H2/b8-6?,19-17-.
What are the key properties of N-(6-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide?
N-(6-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide has a molecular weight of 344.44 g/mol, XLogP of 4.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide is sourced from PubChem (CID 4308035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).