4-[N-[2-(4-fluorophenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]benzonitrile

C22H15FN4S2 — CID 23884355

IUPAC4-[N-[2-(4-fluorophenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]benzonitrile
SMILESCC(=Nn1c(-c2cccs2)cs/c1=N\c1ccc(F)cc1)c1ccc(C#N)cc1
InChIInChI=1S/C22H15FN4S2/c1-15(17-6-4-16(13-24)5-7-17)26-27-20(21-3-2-12-28-21)14-29-22(27)25-19-10-8-18(23)9-11-19/h2-12,14H,1H3/b25-22-,26-15?
InChIKeyBYYSOHHPBLGBFS-BTKBRLNJSA-N
MW418.52 g/mol
LogP5.79
Rot. Bonds4

About 4-[N-[2-(4-fluorophenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]benzonitrile

4-[N-[2-(4-fluorophenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]benzonitrile (PubChem CID 23884355) has the molecular formula C22H15FN4S2 and a molecular weight of 418.52 g/mol. Its IUPAC name is 4-[N-[2-(4-fluorophenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]benzonitrile.

Molecular Properties

Compound Name4-[N-[2-(4-fluorophenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]benzonitrile
PubChem CID23884355
Molecular FormulaC22H15FN4S2
Molecular Weight418.52 g/mol
Exact Mass418.07
IUPAC Name4-[N-[2-(4-fluorophenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]benzonitrile
SMILESCC(=Nn1c(-c2cccs2)cs/c1=N\c1ccc(F)cc1)c1ccc(C#N)cc1
InChIInChI=1S/C22H15FN4S2/c1-15(17-6-4-16(13-24)5-7-17)26-27-20(21-3-2-12-28-21)14-29-22(27)25-19-10-8-18(23)9-11-19/h2-12,14H,1H3/b25-22-,26-15?
InChIKeyBYYSOHHPBLGBFS-BTKBRLNJSA-N
XLogP5.79
TPSA53.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.52
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[N-[2-(4-fluorophenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]benzonitrile?
The IUPAC name of 4-[N-[2-(4-fluorophenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]benzonitrile (CID 23884355) is 4-[N-[2-(4-fluorophenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]benzonitrile.
What is the SMILES notation for 4-[N-[2-(4-fluorophenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]benzonitrile?
The canonical SMILES for 4-[N-[2-(4-fluorophenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]benzonitrile is CC(=Nn1c(-c2cccs2)cs/c1=N\c1ccc(F)cc1)c1ccc(C#N)cc1.
What is the InChIKey of 4-[N-[2-(4-fluorophenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]benzonitrile?
The InChIKey is BYYSOHHPBLGBFS-BTKBRLNJSA-N. The full InChI is InChI=1S/C22H15FN4S2/c1-15(17-6-4-16(13-24)5-7-17)26-27-20(21-3-2-12-28-21)14-29-22(27)25-19-10-8-18(23)9-11-19/h2-12,14H,1H3/b25-22-,26-15?.
What are the key properties of 4-[N-[2-(4-fluorophenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]benzonitrile?
4-[N-[2-(4-fluorophenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]benzonitrile has a molecular weight of 418.52 g/mol, XLogP of 5.79, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[N-[2-(4-fluorophenyl)imino-4-thiophen-2-yl-1,3-thiazol-3-yl]-C-methylcarbonimidoyl]benzonitrile is sourced from PubChem (CID 23884355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).