(E)-N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide

C16H13FN2OS2 — CID 7152471

IUPAC(E)-N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide
SMILESCCn1/c(=N/C(=O)/C=C/c2cccs2)sc2cc(F)ccc21
InChIInChI=1S/C16H13FN2OS2/c1-2-19-13-7-5-11(17)10-14(13)22-16(19)18-15(20)8-6-12-4-3-9-21-12/h3-10H,2H2,1H3/b8-6+,18-16-
InChIKeyNEIIJCFALIRVSA-HLIUZEPRSA-N
MW332.43 g/mol
LogP4.06
Rot. Bonds3

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

(E)-N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide (PubChem CID 7152471) has the molecular formula C16H13FN2OS2 and a molecular weight of 332.43 g/mol. Its IUPAC name is (E)-N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide
PubChem CID7152471
Molecular FormulaC16H13FN2OS2
Molecular Weight332.43 g/mol
Exact Mass332.05
IUPAC Name(E)-N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide
SMILESCCn1/c(=N/C(=O)/C=C/c2cccs2)sc2cc(F)ccc21
InChIInChI=1S/C16H13FN2OS2/c1-2-19-13-7-5-11(17)10-14(13)22-16(19)18-15(20)8-6-12-4-3-9-21-12/h3-10H,2H2,1H3/b8-6+,18-16-
InChIKeyNEIIJCFALIRVSA-HLIUZEPRSA-N
XLogP4.06
TPSA34.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (E)-N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide?
The IUPAC name of (E)-N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide (CID 7152471) is (E)-N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide.
What is the SMILES notation for (E)-N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide?
The canonical SMILES for (E)-N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide is CCn1/c(=N/C(=O)/C=C/c2cccs2)sc2cc(F)ccc21.
What is the InChIKey of (E)-N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide?
The InChIKey is NEIIJCFALIRVSA-HLIUZEPRSA-N. The full InChI is InChI=1S/C16H13FN2OS2/c1-2-19-13-7-5-11(17)10-14(13)22-16(19)18-15(20)8-6-12-4-3-9-21-12/h3-10H,2H2,1H3/b8-6+,18-16-.
What are the key properties of (E)-N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide?
(E)-N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide has a molecular weight of 332.43 g/mol, XLogP of 4.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide is sourced from PubChem (CID 7152471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).