5-(3,4-dimethylphenyl)-N-[(4-fluorophenyl)methyl]-4-methyl-1,1-dioxo-1,2-thiazol-3-imine

C19H19FN2O2S — CID 135809881

IUPAC5-(3,4-dimethylphenyl)-N-[(4-fluorophenyl)methyl]-4-methyl-1,1-dioxo-1,2-thiazol-3-imine
SMILESCC1=C(c2ccc(C)c(C)c2)S(=O)(=O)N/C1=N\Cc1ccc(F)cc1
InChIInChI=1S/C19H19FN2O2S/c1-12-4-7-16(10-13(12)2)18-14(3)19(22-25(18,23)24)21-11-15-5-8-17(20)9-6-15/h4-10H,11H2,1-3H3,(H,21,22)
InChIKeyJEXBVWXRDKVQJC-UHFFFAOYSA-N
MW358.44 g/mol
LogP3.71
Rot. Bonds3

About 5-(3,4-dimethylphenyl)-N-[(4-fluorophenyl)methyl]-4-methyl-1,1-dioxo-1,2-thiazol-3-imine

5-(3,4-dimethylphenyl)-N-[(4-fluorophenyl)methyl]-4-methyl-1,1-dioxo-1,2-thiazol-3-imine (PubChem CID 135809881) has the molecular formula C19H19FN2O2S and a molecular weight of 358.44 g/mol. Its IUPAC name is 5-(3,4-dimethylphenyl)-N-[(4-fluorophenyl)methyl]-4-methyl-1,1-dioxo-1,2-thiazol-3-imine.

Molecular Properties

Compound Name5-(3,4-dimethylphenyl)-N-[(4-fluorophenyl)methyl]-4-methyl-1,1-dioxo-1,2-thiazol-3-imine
PubChem CID135809881
Molecular FormulaC19H19FN2O2S
Molecular Weight358.44 g/mol
Exact Mass358.12
IUPAC Name5-(3,4-dimethylphenyl)-N-[(4-fluorophenyl)methyl]-4-methyl-1,1-dioxo-1,2-thiazol-3-imine
SMILESCC1=C(c2ccc(C)c(C)c2)S(=O)(=O)N/C1=N\Cc1ccc(F)cc1
InChIInChI=1S/C19H19FN2O2S/c1-12-4-7-16(10-13(12)2)18-14(3)19(22-25(18,23)24)21-11-15-5-8-17(20)9-6-15/h4-10H,11H2,1-3H3,(H,21,22)
InChIKeyJEXBVWXRDKVQJC-UHFFFAOYSA-N
XLogP3.71
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 5-(3,4-dimethylphenyl)-N-[(4-fluorophenyl)methyl]-4-methyl-1,1-dioxo-1,2-thiazol-3-imine?
The IUPAC name of 5-(3,4-dimethylphenyl)-N-[(4-fluorophenyl)methyl]-4-methyl-1,1-dioxo-1,2-thiazol-3-imine (CID 135809881) is 5-(3,4-dimethylphenyl)-N-[(4-fluorophenyl)methyl]-4-methyl-1,1-dioxo-1,2-thiazol-3-imine.
What is the SMILES notation for 5-(3,4-dimethylphenyl)-N-[(4-fluorophenyl)methyl]-4-methyl-1,1-dioxo-1,2-thiazol-3-imine?
The canonical SMILES for 5-(3,4-dimethylphenyl)-N-[(4-fluorophenyl)methyl]-4-methyl-1,1-dioxo-1,2-thiazol-3-imine is CC1=C(c2ccc(C)c(C)c2)S(=O)(=O)N/C1=N\Cc1ccc(F)cc1.
What is the InChIKey of 5-(3,4-dimethylphenyl)-N-[(4-fluorophenyl)methyl]-4-methyl-1,1-dioxo-1,2-thiazol-3-imine?
The InChIKey is JEXBVWXRDKVQJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN2O2S/c1-12-4-7-16(10-13(12)2)18-14(3)19(22-25(18,23)24)21-11-15-5-8-17(20)9-6-15/h4-10H,11H2,1-3H3,(H,21,22).
What are the key properties of 5-(3,4-dimethylphenyl)-N-[(4-fluorophenyl)methyl]-4-methyl-1,1-dioxo-1,2-thiazol-3-imine?
5-(3,4-dimethylphenyl)-N-[(4-fluorophenyl)methyl]-4-methyl-1,1-dioxo-1,2-thiazol-3-imine has a molecular weight of 358.44 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dimethylphenyl)-N-[(4-fluorophenyl)methyl]-4-methyl-1,1-dioxo-1,2-thiazol-3-imine is sourced from PubChem (CID 135809881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).