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

C17H15FN2OS2 — CID 7247568

IUPAC(E)-N-(6-fluoro-3-propyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide
SMILESCCCn1/c(=N/C(=O)/C=C/c2cccs2)sc2cc(F)ccc21
InChIInChI=1S/C17H15FN2OS2/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/h3-8,10-11H,2,9H2,1H3/b8-6+,19-17-
InChIKeyXTLDLMYJSDMTLV-MGXKBMBFSA-N
MW346.45 g/mol
LogP4.45
Rot. Bonds4

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

(E)-N-(6-fluoro-3-propyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide (PubChem CID 7247568) has the molecular formula C17H15FN2OS2 and a molecular weight of 346.45 g/mol. Its IUPAC name is (E)-N-(6-fluoro-3-propyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-(6-fluoro-3-propyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide
PubChem CID7247568
Molecular FormulaC17H15FN2OS2
Molecular Weight346.45 g/mol
Exact Mass346.06
IUPAC Name(E)-N-(6-fluoro-3-propyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide
SMILESCCCn1/c(=N/C(=O)/C=C/c2cccs2)sc2cc(F)ccc21
InChIInChI=1S/C17H15FN2OS2/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/h3-8,10-11H,2,9H2,1H3/b8-6+,19-17-
InChIKeyXTLDLMYJSDMTLV-MGXKBMBFSA-N
XLogP4.45
TPSA34.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 54.45
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-(6-fluoro-3-propyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide?
The IUPAC name of (E)-N-(6-fluoro-3-propyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide (CID 7247568) is (E)-N-(6-fluoro-3-propyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide.
What is the SMILES notation for (E)-N-(6-fluoro-3-propyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide?
The canonical SMILES for (E)-N-(6-fluoro-3-propyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide is CCCn1/c(=N/C(=O)/C=C/c2cccs2)sc2cc(F)ccc21.
What is the InChIKey of (E)-N-(6-fluoro-3-propyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide?
The InChIKey is XTLDLMYJSDMTLV-MGXKBMBFSA-N. The full InChI is InChI=1S/C17H15FN2OS2/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/h3-8,10-11H,2,9H2,1H3/b8-6+,19-17-.
What are the key properties of (E)-N-(6-fluoro-3-propyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide?
(E)-N-(6-fluoro-3-propyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide has a molecular weight of 346.45 g/mol, XLogP of 4.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(6-fluoro-3-propyl-1,3-benzothiazol-2-ylidene)-3-thiophen-2-ylprop-2-enamide is sourced from PubChem (CID 7247568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).