N-(3,4-dimethylphenyl)-4-(4-fluorophenyl)-3-propan-2-yl-1,3-thiazol-2-imine

C20H21FN2S — CID 23792345

IUPACN-(3,4-dimethylphenyl)-4-(4-fluorophenyl)-3-propan-2-yl-1,3-thiazol-2-imine
SMILESCc1ccc(/N=c2\scc(-c3ccc(F)cc3)n2C(C)C)cc1C
InChIInChI=1S/C20H21FN2S/c1-13(2)23-19(16-6-8-17(21)9-7-16)12-24-20(23)22-18-10-5-14(3)15(4)11-18/h5-13H,1-4H3/b22-20-
InChIKeyKBIABMCWURXSAD-XDOYNYLZSA-N
MW340.47 g/mol
LogP5.79
Rot. Bonds3

About N-(3,4-dimethylphenyl)-4-(4-fluorophenyl)-3-propan-2-yl-1,3-thiazol-2-imine

N-(3,4-dimethylphenyl)-4-(4-fluorophenyl)-3-propan-2-yl-1,3-thiazol-2-imine (PubChem CID 23792345) has the molecular formula C20H21FN2S and a molecular weight of 340.47 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-4-(4-fluorophenyl)-3-propan-2-yl-1,3-thiazol-2-imine.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-4-(4-fluorophenyl)-3-propan-2-yl-1,3-thiazol-2-imine
PubChem CID23792345
Molecular FormulaC20H21FN2S
Molecular Weight340.47 g/mol
Exact Mass340.14
IUPAC NameN-(3,4-dimethylphenyl)-4-(4-fluorophenyl)-3-propan-2-yl-1,3-thiazol-2-imine
SMILESCc1ccc(/N=c2\scc(-c3ccc(F)cc3)n2C(C)C)cc1C
InChIInChI=1S/C20H21FN2S/c1-13(2)23-19(16-6-8-17(21)9-7-16)12-24-20(23)22-18-10-5-14(3)15(4)11-18/h5-13H,1-4H3/b22-20-
InChIKeyKBIABMCWURXSAD-XDOYNYLZSA-N
XLogP5.79
TPSA17.29 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.47
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-4-(4-fluorophenyl)-3-propan-2-yl-1,3-thiazol-2-imine?
The IUPAC name of N-(3,4-dimethylphenyl)-4-(4-fluorophenyl)-3-propan-2-yl-1,3-thiazol-2-imine (CID 23792345) is N-(3,4-dimethylphenyl)-4-(4-fluorophenyl)-3-propan-2-yl-1,3-thiazol-2-imine.
What is the SMILES notation for N-(3,4-dimethylphenyl)-4-(4-fluorophenyl)-3-propan-2-yl-1,3-thiazol-2-imine?
The canonical SMILES for N-(3,4-dimethylphenyl)-4-(4-fluorophenyl)-3-propan-2-yl-1,3-thiazol-2-imine is Cc1ccc(/N=c2\scc(-c3ccc(F)cc3)n2C(C)C)cc1C.
What is the InChIKey of N-(3,4-dimethylphenyl)-4-(4-fluorophenyl)-3-propan-2-yl-1,3-thiazol-2-imine?
The InChIKey is KBIABMCWURXSAD-XDOYNYLZSA-N. The full InChI is InChI=1S/C20H21FN2S/c1-13(2)23-19(16-6-8-17(21)9-7-16)12-24-20(23)22-18-10-5-14(3)15(4)11-18/h5-13H,1-4H3/b22-20-.
What are the key properties of N-(3,4-dimethylphenyl)-4-(4-fluorophenyl)-3-propan-2-yl-1,3-thiazol-2-imine?
N-(3,4-dimethylphenyl)-4-(4-fluorophenyl)-3-propan-2-yl-1,3-thiazol-2-imine has a molecular weight of 340.47 g/mol, XLogP of 5.79, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-4-(4-fluorophenyl)-3-propan-2-yl-1,3-thiazol-2-imine is sourced from PubChem (CID 23792345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).