N-ethyl-4-(2-fluorophenyl)-3-(thiophen-3-ylmethylideneamino)-1,3-thiazol-2-imine

C16H14FN3S2 — CID 23800214

IUPACN-ethyl-4-(2-fluorophenyl)-3-(thiophen-3-ylmethylideneamino)-1,3-thiazol-2-imine
SMILESCC/N=c1\scc(-c2ccccc2F)n1N=Cc1ccsc1
InChIInChI=1S/C16H14FN3S2/c1-2-18-16-20(19-9-12-7-8-21-10-12)15(11-22-16)13-5-3-4-6-14(13)17/h3-11H,2H2,1H3/b18-16-,19-9?
InChIKeyCJJICKTUICFOET-ZIIJYNKPSA-N
MW331.44 g/mol
LogP4.22
Rot. Bonds4

About N-ethyl-4-(2-fluorophenyl)-3-(thiophen-3-ylmethylideneamino)-1,3-thiazol-2-imine

N-ethyl-4-(2-fluorophenyl)-3-(thiophen-3-ylmethylideneamino)-1,3-thiazol-2-imine (PubChem CID 23800214) has the molecular formula C16H14FN3S2 and a molecular weight of 331.44 g/mol. Its IUPAC name is N-ethyl-4-(2-fluorophenyl)-3-(thiophen-3-ylmethylideneamino)-1,3-thiazol-2-imine.

Molecular Properties

Compound NameN-ethyl-4-(2-fluorophenyl)-3-(thiophen-3-ylmethylideneamino)-1,3-thiazol-2-imine
PubChem CID23800214
Molecular FormulaC16H14FN3S2
Molecular Weight331.44 g/mol
Exact Mass331.06
IUPAC NameN-ethyl-4-(2-fluorophenyl)-3-(thiophen-3-ylmethylideneamino)-1,3-thiazol-2-imine
SMILESCC/N=c1\scc(-c2ccccc2F)n1N=Cc1ccsc1
InChIInChI=1S/C16H14FN3S2/c1-2-18-16-20(19-9-12-7-8-21-10-12)15(11-22-16)13-5-3-4-6-14(13)17/h3-11H,2H2,1H3/b18-16-,19-9?
InChIKeyCJJICKTUICFOET-ZIIJYNKPSA-N
XLogP4.22
TPSA29.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 N-ethyl-4-(2-fluorophenyl)-3-(thiophen-3-ylmethylideneamino)-1,3-thiazol-2-imine?
The IUPAC name of N-ethyl-4-(2-fluorophenyl)-3-(thiophen-3-ylmethylideneamino)-1,3-thiazol-2-imine (CID 23800214) is N-ethyl-4-(2-fluorophenyl)-3-(thiophen-3-ylmethylideneamino)-1,3-thiazol-2-imine.
What is the SMILES notation for N-ethyl-4-(2-fluorophenyl)-3-(thiophen-3-ylmethylideneamino)-1,3-thiazol-2-imine?
The canonical SMILES for N-ethyl-4-(2-fluorophenyl)-3-(thiophen-3-ylmethylideneamino)-1,3-thiazol-2-imine is CC/N=c1\scc(-c2ccccc2F)n1N=Cc1ccsc1.
What is the InChIKey of N-ethyl-4-(2-fluorophenyl)-3-(thiophen-3-ylmethylideneamino)-1,3-thiazol-2-imine?
The InChIKey is CJJICKTUICFOET-ZIIJYNKPSA-N. The full InChI is InChI=1S/C16H14FN3S2/c1-2-18-16-20(19-9-12-7-8-21-10-12)15(11-22-16)13-5-3-4-6-14(13)17/h3-11H,2H2,1H3/b18-16-,19-9?.
What are the key properties of N-ethyl-4-(2-fluorophenyl)-3-(thiophen-3-ylmethylideneamino)-1,3-thiazol-2-imine?
N-ethyl-4-(2-fluorophenyl)-3-(thiophen-3-ylmethylideneamino)-1,3-thiazol-2-imine has a molecular weight of 331.44 g/mol, XLogP of 4.22, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-(2-fluorophenyl)-3-(thiophen-3-ylmethylideneamino)-1,3-thiazol-2-imine is sourced from PubChem (CID 23800214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).