(Z,1Z)-4-(1-benzothiophen-2-yl)-1-(dimethylhydrazinylidene)-5,5,5-trifluoro-1-thiophen-2-ylpent-3-en-2-one

C19H15F3N2OS2 — CID 25269989

IUPAC(Z,1Z)-4-(1-benzothiophen-2-yl)-1-(dimethylhydrazinylidene)-5,5,5-trifluoro-1-thiophen-2-ylpent-3-en-2-one
SMILESCN(C)/N=C(/C(=O)/C=C(\c1cc2ccccc2s1)C(F)(F)F)c1cccs1
InChIInChI=1S/C19H15F3N2OS2/c1-24(2)23-18(16-8-5-9-26-16)14(25)11-13(19(20,21)22)17-10-12-6-3-4-7-15(12)27-17/h3-11H,1-2H3/b13-11+,23-18-
InChIKeyNIIRFIJHOQAJAV-GLZSIORYSA-N
MW408.47 g/mol
LogP5.44
Rot. Bonds5

About (Z,1Z)-4-(1-benzothiophen-2-yl)-1-(dimethylhydrazinylidene)-5,5,5-trifluoro-1-thiophen-2-ylpent-3-en-2-one

(Z,1Z)-4-(1-benzothiophen-2-yl)-1-(dimethylhydrazinylidene)-5,5,5-trifluoro-1-thiophen-2-ylpent-3-en-2-one (PubChem CID 25269989) has the molecular formula C19H15F3N2OS2 and a molecular weight of 408.47 g/mol. Its IUPAC name is (Z,1Z)-4-(1-benzothiophen-2-yl)-1-(dimethylhydrazinylidene)-5,5,5-trifluoro-1-thiophen-2-ylpent-3-en-2-one.

Molecular Properties

Compound Name(Z,1Z)-4-(1-benzothiophen-2-yl)-1-(dimethylhydrazinylidene)-5,5,5-trifluoro-1-thiophen-2-ylpent-3-en-2-one
PubChem CID25269989
Molecular FormulaC19H15F3N2OS2
Molecular Weight408.47 g/mol
Exact Mass408.06
IUPAC Name(Z,1Z)-4-(1-benzothiophen-2-yl)-1-(dimethylhydrazinylidene)-5,5,5-trifluoro-1-thiophen-2-ylpent-3-en-2-one
SMILESCN(C)/N=C(/C(=O)/C=C(\c1cc2ccccc2s1)C(F)(F)F)c1cccs1
InChIInChI=1S/C19H15F3N2OS2/c1-24(2)23-18(16-8-5-9-26-16)14(25)11-13(19(20,21)22)17-10-12-6-3-4-7-15(12)27-17/h3-11H,1-2H3/b13-11+,23-18-
InChIKeyNIIRFIJHOQAJAV-GLZSIORYSA-N
XLogP5.44
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.47
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z,1Z)-4-(1-benzothiophen-2-yl)-1-(dimethylhydrazinylidene)-5,5,5-trifluoro-1-thiophen-2-ylpent-3-en-2-one?
The IUPAC name of (Z,1Z)-4-(1-benzothiophen-2-yl)-1-(dimethylhydrazinylidene)-5,5,5-trifluoro-1-thiophen-2-ylpent-3-en-2-one (CID 25269989) is (Z,1Z)-4-(1-benzothiophen-2-yl)-1-(dimethylhydrazinylidene)-5,5,5-trifluoro-1-thiophen-2-ylpent-3-en-2-one.
What is the SMILES notation for (Z,1Z)-4-(1-benzothiophen-2-yl)-1-(dimethylhydrazinylidene)-5,5,5-trifluoro-1-thiophen-2-ylpent-3-en-2-one?
The canonical SMILES for (Z,1Z)-4-(1-benzothiophen-2-yl)-1-(dimethylhydrazinylidene)-5,5,5-trifluoro-1-thiophen-2-ylpent-3-en-2-one is CN(C)/N=C(/C(=O)/C=C(\c1cc2ccccc2s1)C(F)(F)F)c1cccs1.
What is the InChIKey of (Z,1Z)-4-(1-benzothiophen-2-yl)-1-(dimethylhydrazinylidene)-5,5,5-trifluoro-1-thiophen-2-ylpent-3-en-2-one?
The InChIKey is NIIRFIJHOQAJAV-GLZSIORYSA-N. The full InChI is InChI=1S/C19H15F3N2OS2/c1-24(2)23-18(16-8-5-9-26-16)14(25)11-13(19(20,21)22)17-10-12-6-3-4-7-15(12)27-17/h3-11H,1-2H3/b13-11+,23-18-.
What are the key properties of (Z,1Z)-4-(1-benzothiophen-2-yl)-1-(dimethylhydrazinylidene)-5,5,5-trifluoro-1-thiophen-2-ylpent-3-en-2-one?
(Z,1Z)-4-(1-benzothiophen-2-yl)-1-(dimethylhydrazinylidene)-5,5,5-trifluoro-1-thiophen-2-ylpent-3-en-2-one has a molecular weight of 408.47 g/mol, XLogP of 5.44, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,1Z)-4-(1-benzothiophen-2-yl)-1-(dimethylhydrazinylidene)-5,5,5-trifluoro-1-thiophen-2-ylpent-3-en-2-one is sourced from PubChem (CID 25269989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).