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

C19H19BrN2O2S2 — CID 3410073

IUPACN-[4-(4-bromophenyl)-3-ethyl-1,3-thiazol-2-ylidene]-4-ethylbenzenesulfonamide
SMILESCCc1ccc(S(=O)(=O)N=c2scc(-c3ccc(Br)cc3)n2CC)cc1
InChIInChI=1S/C19H19BrN2O2S2/c1-3-14-5-11-17(12-6-14)26(23,24)21-19-22(4-2)18(13-25-19)15-7-9-16(20)10-8-15/h5-13H,3-4H2,1-2H3
InChIKeyPTSDEUBBHKANGA-UHFFFAOYSA-N
MW451.41 g/mol
LogP4.85
Rot. Bonds5

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

N-[4-(4-bromophenyl)-3-ethyl-1,3-thiazol-2-ylidene]-4-ethylbenzenesulfonamide (PubChem CID 3410073) has the molecular formula C19H19BrN2O2S2 and a molecular weight of 451.41 g/mol. Its IUPAC name is N-[4-(4-bromophenyl)-3-ethyl-1,3-thiazol-2-ylidene]-4-ethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-(4-bromophenyl)-3-ethyl-1,3-thiazol-2-ylidene]-4-ethylbenzenesulfonamide
PubChem CID3410073
Molecular FormulaC19H19BrN2O2S2
Molecular Weight451.41 g/mol
Exact Mass450.01
IUPAC NameN-[4-(4-bromophenyl)-3-ethyl-1,3-thiazol-2-ylidene]-4-ethylbenzenesulfonamide
SMILESCCc1ccc(S(=O)(=O)N=c2scc(-c3ccc(Br)cc3)n2CC)cc1
InChIInChI=1S/C19H19BrN2O2S2/c1-3-14-5-11-17(12-6-14)26(23,24)21-19-22(4-2)18(13-25-19)15-7-9-16(20)10-8-15/h5-13H,3-4H2,1-2H3
InChIKeyPTSDEUBBHKANGA-UHFFFAOYSA-N
XLogP4.85
TPSA51.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.41
LogP ≤ 54.85
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-ethylbenzenesulfonamide?
The IUPAC name of N-[4-(4-bromophenyl)-3-ethyl-1,3-thiazol-2-ylidene]-4-ethylbenzenesulfonamide (CID 3410073) is N-[4-(4-bromophenyl)-3-ethyl-1,3-thiazol-2-ylidene]-4-ethylbenzenesulfonamide.
What is the SMILES notation for N-[4-(4-bromophenyl)-3-ethyl-1,3-thiazol-2-ylidene]-4-ethylbenzenesulfonamide?
The canonical SMILES for N-[4-(4-bromophenyl)-3-ethyl-1,3-thiazol-2-ylidene]-4-ethylbenzenesulfonamide is CCc1ccc(S(=O)(=O)N=c2scc(-c3ccc(Br)cc3)n2CC)cc1.
What is the InChIKey of N-[4-(4-bromophenyl)-3-ethyl-1,3-thiazol-2-ylidene]-4-ethylbenzenesulfonamide?
The InChIKey is PTSDEUBBHKANGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN2O2S2/c1-3-14-5-11-17(12-6-14)26(23,24)21-19-22(4-2)18(13-25-19)15-7-9-16(20)10-8-15/h5-13H,3-4H2,1-2H3.
What are the key properties of N-[4-(4-bromophenyl)-3-ethyl-1,3-thiazol-2-ylidene]-4-ethylbenzenesulfonamide?
N-[4-(4-bromophenyl)-3-ethyl-1,3-thiazol-2-ylidene]-4-ethylbenzenesulfonamide has a molecular weight of 451.41 g/mol, XLogP of 4.85, 5 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-ethylbenzenesulfonamide is sourced from PubChem (CID 3410073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).