5-(4-fluorophenyl)-4-methyl-1,1-dioxo-N-(thiophen-2-ylmethyl)-1,2-thiazol-3-imine

C15H13FN2O2S2 — CID 135735946

IUPAC5-(4-fluorophenyl)-4-methyl-1,1-dioxo-N-(thiophen-2-ylmethyl)-1,2-thiazol-3-imine
SMILESCC1=C(c2ccc(F)cc2)S(=O)(=O)N/C1=N\Cc1cccs1
InChIInChI=1S/C15H13FN2O2S2/c1-10-14(11-4-6-12(16)7-5-11)22(19,20)18-15(10)17-9-13-3-2-8-21-13/h2-8H,9H2,1H3,(H,17,18)
InChIKeyJAJHKMHFYGWHNT-UHFFFAOYSA-N
MW336.41 g/mol
LogP3.15
Rot. Bonds3

About 5-(4-fluorophenyl)-4-methyl-1,1-dioxo-N-(thiophen-2-ylmethyl)-1,2-thiazol-3-imine

5-(4-fluorophenyl)-4-methyl-1,1-dioxo-N-(thiophen-2-ylmethyl)-1,2-thiazol-3-imine (PubChem CID 135735946) has the molecular formula C15H13FN2O2S2 and a molecular weight of 336.41 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-4-methyl-1,1-dioxo-N-(thiophen-2-ylmethyl)-1,2-thiazol-3-imine.

Molecular Properties

Compound Name5-(4-fluorophenyl)-4-methyl-1,1-dioxo-N-(thiophen-2-ylmethyl)-1,2-thiazol-3-imine
PubChem CID135735946
Molecular FormulaC15H13FN2O2S2
Molecular Weight336.41 g/mol
Exact Mass336.04
IUPAC Name5-(4-fluorophenyl)-4-methyl-1,1-dioxo-N-(thiophen-2-ylmethyl)-1,2-thiazol-3-imine
SMILESCC1=C(c2ccc(F)cc2)S(=O)(=O)N/C1=N\Cc1cccs1
InChIInChI=1S/C15H13FN2O2S2/c1-10-14(11-4-6-12(16)7-5-11)22(19,20)18-15(10)17-9-13-3-2-8-21-13/h2-8H,9H2,1H3,(H,17,18)
InChIKeyJAJHKMHFYGWHNT-UHFFFAOYSA-N
XLogP3.15
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-fluoro-N-[(3-methyl-2-thienyl)methyl]benzenesulfonamide
CID 2811531
3-(4-Fluorobenzyl)-2-methyl-1-(2-thienylsulfonyl)isothiourea
CID 2354069
methyl N'-(1-phenylethyl)-N-thiophen-2-ylsulfonylcarbamimidothioate
CID 4525745
2-(2-Phenylethyl)-1-thiophen-2-ylsulfonylguanidine
CID 7197390
N-[imino(2-thienyl)methyl]-3,5-bis(trifluoromethyl)benzenesulfonamide
CID 9583460
N-[(isopropylamino)(phenyl)methylene]-2-thiophenesulfonamide
CID 2946212
N-[(tert-butylamino)(phenyl)methylene]-2-thiophenesulfonamide
CID 3564949
N'-[3,5-bis(trifluoromethyl)phenyl]sulfonylthiophene-2-carboximidamide
CID 2804627
5-Methylsulfanyl-4-phenylmethanesulfonyl-thiophene-2-carboxamidine
CID 44410335
N'-thiophen-2-ylsulfonylbenzenecarboximidamide
CID 5738621
N-(2-fluorobenzyl)-N'-(2-thienylmethyl)sulfamide
CID 1475439
N'-[2-(4-sulfamoylphenyl)ethyl]-N-thiophen-2-ylsulfonylbenzenecarboximidamide
CID 2346066

Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-4-methyl-1,1-dioxo-N-(thiophen-2-ylmethyl)-1,2-thiazol-3-imine?
The IUPAC name of 5-(4-fluorophenyl)-4-methyl-1,1-dioxo-N-(thiophen-2-ylmethyl)-1,2-thiazol-3-imine (CID 135735946) is 5-(4-fluorophenyl)-4-methyl-1,1-dioxo-N-(thiophen-2-ylmethyl)-1,2-thiazol-3-imine.
What is the SMILES notation for 5-(4-fluorophenyl)-4-methyl-1,1-dioxo-N-(thiophen-2-ylmethyl)-1,2-thiazol-3-imine?
The canonical SMILES for 5-(4-fluorophenyl)-4-methyl-1,1-dioxo-N-(thiophen-2-ylmethyl)-1,2-thiazol-3-imine is CC1=C(c2ccc(F)cc2)S(=O)(=O)N/C1=N\Cc1cccs1.
What is the InChIKey of 5-(4-fluorophenyl)-4-methyl-1,1-dioxo-N-(thiophen-2-ylmethyl)-1,2-thiazol-3-imine?
The InChIKey is JAJHKMHFYGWHNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN2O2S2/c1-10-14(11-4-6-12(16)7-5-11)22(19,20)18-15(10)17-9-13-3-2-8-21-13/h2-8H,9H2,1H3,(H,17,18).
What are the key properties of 5-(4-fluorophenyl)-4-methyl-1,1-dioxo-N-(thiophen-2-ylmethyl)-1,2-thiazol-3-imine?
5-(4-fluorophenyl)-4-methyl-1,1-dioxo-N-(thiophen-2-ylmethyl)-1,2-thiazol-3-imine has a molecular weight of 336.41 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-4-methyl-1,1-dioxo-N-(thiophen-2-ylmethyl)-1,2-thiazol-3-imine is sourced from PubChem (CID 135735946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).