4-bromo-N-(3-ethyl-4-phenyl-1,3-thiazol-2-ylidene)benzenesulfonamide

C17H15BrN2O2S2 — CID 3568258

IUPAC4-bromo-N-(3-ethyl-4-phenyl-1,3-thiazol-2-ylidene)benzenesulfonamide
SMILESCCn1c(-c2ccccc2)csc1=NS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C17H15BrN2O2S2/c1-2-20-16(13-6-4-3-5-7-13)12-23-17(20)19-24(21,22)15-10-8-14(18)9-11-15/h3-12H,2H2,1H3
InChIKeyMPFBTRBSLLIYPP-UHFFFAOYSA-N
MW423.36 g/mol
LogP4.29
Rot. Bonds4

About 4-bromo-N-(3-ethyl-4-phenyl-1,3-thiazol-2-ylidene)benzenesulfonamide

4-bromo-N-(3-ethyl-4-phenyl-1,3-thiazol-2-ylidene)benzenesulfonamide (PubChem CID 3568258) has the molecular formula C17H15BrN2O2S2 and a molecular weight of 423.36 g/mol. Its IUPAC name is 4-bromo-N-(3-ethyl-4-phenyl-1,3-thiazol-2-ylidene)benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-(3-ethyl-4-phenyl-1,3-thiazol-2-ylidene)benzenesulfonamide
PubChem CID3568258
Molecular FormulaC17H15BrN2O2S2
Molecular Weight423.36 g/mol
Exact Mass421.98
IUPAC Name4-bromo-N-(3-ethyl-4-phenyl-1,3-thiazol-2-ylidene)benzenesulfonamide
SMILESCCn1c(-c2ccccc2)csc1=NS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C17H15BrN2O2S2/c1-2-20-16(13-6-4-3-5-7-13)12-23-17(20)19-24(21,22)15-10-8-14(18)9-11-15/h3-12H,2H2,1H3
InChIKeyMPFBTRBSLLIYPP-UHFFFAOYSA-N
XLogP4.29
TPSA51.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.36
LogP ≤ 54.29
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 4-bromo-N-(3-ethyl-4-phenyl-1,3-thiazol-2-ylidene)benzenesulfonamide?
The IUPAC name of 4-bromo-N-(3-ethyl-4-phenyl-1,3-thiazol-2-ylidene)benzenesulfonamide (CID 3568258) is 4-bromo-N-(3-ethyl-4-phenyl-1,3-thiazol-2-ylidene)benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-(3-ethyl-4-phenyl-1,3-thiazol-2-ylidene)benzenesulfonamide?
The canonical SMILES for 4-bromo-N-(3-ethyl-4-phenyl-1,3-thiazol-2-ylidene)benzenesulfonamide is CCn1c(-c2ccccc2)csc1=NS(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-(3-ethyl-4-phenyl-1,3-thiazol-2-ylidene)benzenesulfonamide?
The InChIKey is MPFBTRBSLLIYPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN2O2S2/c1-2-20-16(13-6-4-3-5-7-13)12-23-17(20)19-24(21,22)15-10-8-14(18)9-11-15/h3-12H,2H2,1H3.
What are the key properties of 4-bromo-N-(3-ethyl-4-phenyl-1,3-thiazol-2-ylidene)benzenesulfonamide?
4-bromo-N-(3-ethyl-4-phenyl-1,3-thiazol-2-ylidene)benzenesulfonamide has a molecular weight of 423.36 g/mol, XLogP of 4.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(3-ethyl-4-phenyl-1,3-thiazol-2-ylidene)benzenesulfonamide is sourced from PubChem (CID 3568258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).