N-[4-(difluoromethylsulfanyl)phenyl]-4-(4-fluorophenyl)-3-prop-2-enyl-1,3-thiazol-2-imine

C19H15F3N2S2 — CID 3352996

IUPACN-[4-(difluoromethylsulfanyl)phenyl]-4-(4-fluorophenyl)-3-prop-2-enyl-1,3-thiazol-2-imine
SMILESC=CCn1c(-c2ccc(F)cc2)cs/c1=N\c1ccc(SC(F)F)cc1
InChIInChI=1S/C19H15F3N2S2/c1-2-11-24-17(13-3-5-14(20)6-4-13)12-25-19(24)23-15-7-9-16(10-8-15)26-18(21)22/h2-10,12,18H,1,11H2/b23-19-
InChIKeyGACNPPNVYLCSGI-NMWGTECJSA-N
MW392.47 g/mol
LogP6.09
Rot. Bonds6

About N-[4-(difluoromethylsulfanyl)phenyl]-4-(4-fluorophenyl)-3-prop-2-enyl-1,3-thiazol-2-imine

N-[4-(difluoromethylsulfanyl)phenyl]-4-(4-fluorophenyl)-3-prop-2-enyl-1,3-thiazol-2-imine (PubChem CID 3352996) has the molecular formula C19H15F3N2S2 and a molecular weight of 392.47 g/mol. Its IUPAC name is N-[4-(difluoromethylsulfanyl)phenyl]-4-(4-fluorophenyl)-3-prop-2-enyl-1,3-thiazol-2-imine.

Molecular Properties

Compound NameN-[4-(difluoromethylsulfanyl)phenyl]-4-(4-fluorophenyl)-3-prop-2-enyl-1,3-thiazol-2-imine
PubChem CID3352996
Molecular FormulaC19H15F3N2S2
Molecular Weight392.47 g/mol
Exact Mass392.06
IUPAC NameN-[4-(difluoromethylsulfanyl)phenyl]-4-(4-fluorophenyl)-3-prop-2-enyl-1,3-thiazol-2-imine
SMILESC=CCn1c(-c2ccc(F)cc2)cs/c1=N\c1ccc(SC(F)F)cc1
InChIInChI=1S/C19H15F3N2S2/c1-2-11-24-17(13-3-5-14(20)6-4-13)12-25-19(24)23-15-7-9-16(10-8-15)26-18(21)22/h2-10,12,18H,1,11H2/b23-19-
InChIKeyGACNPPNVYLCSGI-NMWGTECJSA-N
XLogP6.09
TPSA17.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.47
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(difluoromethylsulfanyl)phenyl]-4-(4-fluorophenyl)-3-prop-2-enyl-1,3-thiazol-2-imine?
The IUPAC name of N-[4-(difluoromethylsulfanyl)phenyl]-4-(4-fluorophenyl)-3-prop-2-enyl-1,3-thiazol-2-imine (CID 3352996) is N-[4-(difluoromethylsulfanyl)phenyl]-4-(4-fluorophenyl)-3-prop-2-enyl-1,3-thiazol-2-imine.
What is the SMILES notation for N-[4-(difluoromethylsulfanyl)phenyl]-4-(4-fluorophenyl)-3-prop-2-enyl-1,3-thiazol-2-imine?
The canonical SMILES for N-[4-(difluoromethylsulfanyl)phenyl]-4-(4-fluorophenyl)-3-prop-2-enyl-1,3-thiazol-2-imine is C=CCn1c(-c2ccc(F)cc2)cs/c1=N\c1ccc(SC(F)F)cc1.
What is the InChIKey of N-[4-(difluoromethylsulfanyl)phenyl]-4-(4-fluorophenyl)-3-prop-2-enyl-1,3-thiazol-2-imine?
The InChIKey is GACNPPNVYLCSGI-NMWGTECJSA-N. The full InChI is InChI=1S/C19H15F3N2S2/c1-2-11-24-17(13-3-5-14(20)6-4-13)12-25-19(24)23-15-7-9-16(10-8-15)26-18(21)22/h2-10,12,18H,1,11H2/b23-19-.
What are the key properties of N-[4-(difluoromethylsulfanyl)phenyl]-4-(4-fluorophenyl)-3-prop-2-enyl-1,3-thiazol-2-imine?
N-[4-(difluoromethylsulfanyl)phenyl]-4-(4-fluorophenyl)-3-prop-2-enyl-1,3-thiazol-2-imine has a molecular weight of 392.47 g/mol, XLogP of 6.09, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(difluoromethylsulfanyl)phenyl]-4-(4-fluorophenyl)-3-prop-2-enyl-1,3-thiazol-2-imine is sourced from PubChem (CID 3352996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).