(E)-1-(4-chloro-2-fluorophenyl)-3-(4-fluorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-en-1-imine

C22H16ClF2NS — CID 87603435

IUPAC(E)-1-(4-chloro-2-fluorophenyl)-3-(4-fluorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-en-1-imine
SMILESCc1ccc(/N=C(\C=C\Sc2ccc(F)cc2)c2ccc(Cl)cc2F)cc1
InChIInChI=1S/C22H16ClF2NS/c1-15-2-7-18(8-3-15)26-22(20-11-4-16(23)14-21(20)25)12-13-27-19-9-5-17(24)6-10-19/h2-14H,1H3/b13-12+,26-22+
InChIKeyADCIPVRDNDQBNV-ONJWHBDBSA-N
MW399.89 g/mol
LogP7.35
Rot. Bonds5

About (E)-1-(4-chloro-2-fluorophenyl)-3-(4-fluorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-en-1-imine

(E)-1-(4-chloro-2-fluorophenyl)-3-(4-fluorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-en-1-imine (PubChem CID 87603435) has the molecular formula C22H16ClF2NS and a molecular weight of 399.89 g/mol. Its IUPAC name is (E)-1-(4-chloro-2-fluorophenyl)-3-(4-fluorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-en-1-imine.

Molecular Properties

Compound Name(E)-1-(4-chloro-2-fluorophenyl)-3-(4-fluorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-en-1-imine
PubChem CID87603435
Molecular FormulaC22H16ClF2NS
Molecular Weight399.89 g/mol
Exact Mass399.07
IUPAC Name(E)-1-(4-chloro-2-fluorophenyl)-3-(4-fluorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-en-1-imine
SMILESCc1ccc(/N=C(\C=C\Sc2ccc(F)cc2)c2ccc(Cl)cc2F)cc1
InChIInChI=1S/C22H16ClF2NS/c1-15-2-7-18(8-3-15)26-22(20-11-4-16(23)14-21(20)25)12-13-27-19-9-5-17(24)6-10-19/h2-14H,1H3/b13-12+,26-22+
InChIKeyADCIPVRDNDQBNV-ONJWHBDBSA-N
XLogP7.35
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.89
LogP ≤ 57.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (E)-1-(4-chloro-2-fluorophenyl)-3-(4-fluorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-en-1-imine?
The IUPAC name of (E)-1-(4-chloro-2-fluorophenyl)-3-(4-fluorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-en-1-imine (CID 87603435) is (E)-1-(4-chloro-2-fluorophenyl)-3-(4-fluorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-en-1-imine.
What is the SMILES notation for (E)-1-(4-chloro-2-fluorophenyl)-3-(4-fluorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-en-1-imine?
The canonical SMILES for (E)-1-(4-chloro-2-fluorophenyl)-3-(4-fluorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-en-1-imine is Cc1ccc(/N=C(\C=C\Sc2ccc(F)cc2)c2ccc(Cl)cc2F)cc1.
What is the InChIKey of (E)-1-(4-chloro-2-fluorophenyl)-3-(4-fluorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-en-1-imine?
The InChIKey is ADCIPVRDNDQBNV-ONJWHBDBSA-N. The full InChI is InChI=1S/C22H16ClF2NS/c1-15-2-7-18(8-3-15)26-22(20-11-4-16(23)14-21(20)25)12-13-27-19-9-5-17(24)6-10-19/h2-14H,1H3/b13-12+,26-22+.
What are the key properties of (E)-1-(4-chloro-2-fluorophenyl)-3-(4-fluorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-en-1-imine?
(E)-1-(4-chloro-2-fluorophenyl)-3-(4-fluorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-en-1-imine has a molecular weight of 399.89 g/mol, XLogP of 7.35, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-chloro-2-fluorophenyl)-3-(4-fluorophenyl)sulfanyl-N-(4-methylphenyl)prop-2-en-1-imine is sourced from PubChem (CID 87603435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).