4-(3,4-dichlorophenyl)-N-(2-fluorophenyl)-3-(1-thiophen-2-ylethylideneamino)-1,3-thiazol-2-imine

C21H14Cl2FN3S2 — CID 3906593

IUPAC4-(3,4-dichlorophenyl)-N-(2-fluorophenyl)-3-(1-thiophen-2-ylethylideneamino)-1,3-thiazol-2-imine
SMILESCC(=Nn1c(-c2ccc(Cl)c(Cl)c2)cs/c1=N\c1ccccc1F)c1cccs1
InChIInChI=1S/C21H14Cl2FN3S2/c1-13(20-7-4-10-28-20)26-27-19(14-8-9-15(22)16(23)11-14)12-29-21(27)25-18-6-3-2-5-17(18)24/h2-12H,1H3/b25-21-,26-13?
InChIKeyZYBFOKPLFQWQEU-VFZKOUCGSA-N
MW462.40 g/mol
LogP7.23
Rot. Bonds4

About 4-(3,4-dichlorophenyl)-N-(2-fluorophenyl)-3-(1-thiophen-2-ylethylideneamino)-1,3-thiazol-2-imine

4-(3,4-dichlorophenyl)-N-(2-fluorophenyl)-3-(1-thiophen-2-ylethylideneamino)-1,3-thiazol-2-imine (PubChem CID 3906593) has the molecular formula C21H14Cl2FN3S2 and a molecular weight of 462.40 g/mol. Its IUPAC name is 4-(3,4-dichlorophenyl)-N-(2-fluorophenyl)-3-(1-thiophen-2-ylethylideneamino)-1,3-thiazol-2-imine.

Molecular Properties

Compound Name4-(3,4-dichlorophenyl)-N-(2-fluorophenyl)-3-(1-thiophen-2-ylethylideneamino)-1,3-thiazol-2-imine
PubChem CID3906593
Molecular FormulaC21H14Cl2FN3S2
Molecular Weight462.40 g/mol
Exact Mass461.00
IUPAC Name4-(3,4-dichlorophenyl)-N-(2-fluorophenyl)-3-(1-thiophen-2-ylethylideneamino)-1,3-thiazol-2-imine
SMILESCC(=Nn1c(-c2ccc(Cl)c(Cl)c2)cs/c1=N\c1ccccc1F)c1cccs1
InChIInChI=1S/C21H14Cl2FN3S2/c1-13(20-7-4-10-28-20)26-27-19(14-8-9-15(22)16(23)11-14)12-29-21(27)25-18-6-3-2-5-17(18)24/h2-12H,1H3/b25-21-,26-13?
InChIKeyZYBFOKPLFQWQEU-VFZKOUCGSA-N
XLogP7.23
TPSA29.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.40
LogP ≤ 57.23
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 4-(3,4-dichlorophenyl)-N-(2-fluorophenyl)-3-(1-thiophen-2-ylethylideneamino)-1,3-thiazol-2-imine?
The IUPAC name of 4-(3,4-dichlorophenyl)-N-(2-fluorophenyl)-3-(1-thiophen-2-ylethylideneamino)-1,3-thiazol-2-imine (CID 3906593) is 4-(3,4-dichlorophenyl)-N-(2-fluorophenyl)-3-(1-thiophen-2-ylethylideneamino)-1,3-thiazol-2-imine.
What is the SMILES notation for 4-(3,4-dichlorophenyl)-N-(2-fluorophenyl)-3-(1-thiophen-2-ylethylideneamino)-1,3-thiazol-2-imine?
The canonical SMILES for 4-(3,4-dichlorophenyl)-N-(2-fluorophenyl)-3-(1-thiophen-2-ylethylideneamino)-1,3-thiazol-2-imine is CC(=Nn1c(-c2ccc(Cl)c(Cl)c2)cs/c1=N\c1ccccc1F)c1cccs1.
What is the InChIKey of 4-(3,4-dichlorophenyl)-N-(2-fluorophenyl)-3-(1-thiophen-2-ylethylideneamino)-1,3-thiazol-2-imine?
The InChIKey is ZYBFOKPLFQWQEU-VFZKOUCGSA-N. The full InChI is InChI=1S/C21H14Cl2FN3S2/c1-13(20-7-4-10-28-20)26-27-19(14-8-9-15(22)16(23)11-14)12-29-21(27)25-18-6-3-2-5-17(18)24/h2-12H,1H3/b25-21-,26-13?.
What are the key properties of 4-(3,4-dichlorophenyl)-N-(2-fluorophenyl)-3-(1-thiophen-2-ylethylideneamino)-1,3-thiazol-2-imine?
4-(3,4-dichlorophenyl)-N-(2-fluorophenyl)-3-(1-thiophen-2-ylethylideneamino)-1,3-thiazol-2-imine has a molecular weight of 462.40 g/mol, XLogP of 7.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dichlorophenyl)-N-(2-fluorophenyl)-3-(1-thiophen-2-ylethylideneamino)-1,3-thiazol-2-imine is sourced from PubChem (CID 3906593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).