N-[4-(4-bromophenyl)-3-ethyl-1,3-thiazol-2-ylidene]-4-fluorobenzenesulfonamide

C17H14BrFN2O2S2 — CID 3438566

IUPACN-[4-(4-bromophenyl)-3-ethyl-1,3-thiazol-2-ylidene]-4-fluorobenzenesulfonamide
SMILESCCn1c(-c2ccc(Br)cc2)csc1=NS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C17H14BrFN2O2S2/c1-2-21-16(12-3-5-13(18)6-4-12)11-24-17(21)20-25(22,23)15-9-7-14(19)8-10-15/h3-11H,2H2,1H3
InChIKeyVJRZGGKWGWSJCR-UHFFFAOYSA-N
MW441.35 g/mol
LogP4.43
Rot. Bonds4

About N-[4-(4-bromophenyl)-3-ethyl-1,3-thiazol-2-ylidene]-4-fluorobenzenesulfonamide

N-[4-(4-bromophenyl)-3-ethyl-1,3-thiazol-2-ylidene]-4-fluorobenzenesulfonamide (PubChem CID 3438566) has the molecular formula C17H14BrFN2O2S2 and a molecular weight of 441.35 g/mol. Its IUPAC name is N-[4-(4-bromophenyl)-3-ethyl-1,3-thiazol-2-ylidene]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-(4-bromophenyl)-3-ethyl-1,3-thiazol-2-ylidene]-4-fluorobenzenesulfonamide
PubChem CID3438566
Molecular FormulaC17H14BrFN2O2S2
Molecular Weight441.35 g/mol
Exact Mass439.97
IUPAC NameN-[4-(4-bromophenyl)-3-ethyl-1,3-thiazol-2-ylidene]-4-fluorobenzenesulfonamide
SMILESCCn1c(-c2ccc(Br)cc2)csc1=NS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C17H14BrFN2O2S2/c1-2-21-16(12-3-5-13(18)6-4-12)11-24-17(21)20-25(22,23)15-9-7-14(19)8-10-15/h3-11H,2H2,1H3
InChIKeyVJRZGGKWGWSJCR-UHFFFAOYSA-N
XLogP4.43
TPSA51.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.35
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[4-(4-bromophenyl)-3-ethyl-1,3-thiazol-2-ylidene]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[4-(4-bromophenyl)-3-ethyl-1,3-thiazol-2-ylidene]-4-fluorobenzenesulfonamide (CID 3438566) is N-[4-(4-bromophenyl)-3-ethyl-1,3-thiazol-2-ylidene]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[4-(4-bromophenyl)-3-ethyl-1,3-thiazol-2-ylidene]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[4-(4-bromophenyl)-3-ethyl-1,3-thiazol-2-ylidene]-4-fluorobenzenesulfonamide is CCn1c(-c2ccc(Br)cc2)csc1=NS(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of N-[4-(4-bromophenyl)-3-ethyl-1,3-thiazol-2-ylidene]-4-fluorobenzenesulfonamide?
The InChIKey is VJRZGGKWGWSJCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrFN2O2S2/c1-2-21-16(12-3-5-13(18)6-4-12)11-24-17(21)20-25(22,23)15-9-7-14(19)8-10-15/h3-11H,2H2,1H3.
What are the key properties of N-[4-(4-bromophenyl)-3-ethyl-1,3-thiazol-2-ylidene]-4-fluorobenzenesulfonamide?
N-[4-(4-bromophenyl)-3-ethyl-1,3-thiazol-2-ylidene]-4-fluorobenzenesulfonamide has a molecular weight of 441.35 g/mol, XLogP of 4.43, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-bromophenyl)-3-ethyl-1,3-thiazol-2-ylidene]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 3438566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).