4-[[4-(4-bromophenyl)-2-phenylimino-1,3-thiazol-3-yl]methyl]benzenesulfonamide

C22H18BrN3O2S2 — CID 1042346

IUPAC4-[[4-(4-bromophenyl)-2-phenylimino-1,3-thiazol-3-yl]methyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(Cn2c(-c3ccc(Br)cc3)cs/c2=N\c2ccccc2)cc1
InChIInChI=1S/C22H18BrN3O2S2/c23-18-10-8-17(9-11-18)21-15-29-22(25-19-4-2-1-3-5-19)26(21)14-16-6-12-20(13-7-16)30(24,27)28/h1-13,15H,14H2,(H2,24,27,28)/b25-22-
InChIKeyTUOLBXSIWYKVMT-LVWGJNHUSA-N
MW500.44 g/mol
LogP4.91
Rot. Bonds5

About 4-[[4-(4-bromophenyl)-2-phenylimino-1,3-thiazol-3-yl]methyl]benzenesulfonamide

4-[[4-(4-bromophenyl)-2-phenylimino-1,3-thiazol-3-yl]methyl]benzenesulfonamide (PubChem CID 1042346) has the molecular formula C22H18BrN3O2S2 and a molecular weight of 500.44 g/mol. Its IUPAC name is 4-[[4-(4-bromophenyl)-2-phenylimino-1,3-thiazol-3-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[[4-(4-bromophenyl)-2-phenylimino-1,3-thiazol-3-yl]methyl]benzenesulfonamide
PubChem CID1042346
Molecular FormulaC22H18BrN3O2S2
Molecular Weight500.44 g/mol
Exact Mass499.00
IUPAC Name4-[[4-(4-bromophenyl)-2-phenylimino-1,3-thiazol-3-yl]methyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(Cn2c(-c3ccc(Br)cc3)cs/c2=N\c2ccccc2)cc1
InChIInChI=1S/C22H18BrN3O2S2/c23-18-10-8-17(9-11-18)21-15-29-22(25-19-4-2-1-3-5-19)26(21)14-16-6-12-20(13-7-16)30(24,27)28/h1-13,15H,14H2,(H2,24,27,28)/b25-22-
InChIKeyTUOLBXSIWYKVMT-LVWGJNHUSA-N
XLogP4.91
TPSA77.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.44
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[[4-(4-bromophenyl)-2-phenylimino-1,3-thiazol-3-yl]methyl]benzenesulfonamide?
The IUPAC name of 4-[[4-(4-bromophenyl)-2-phenylimino-1,3-thiazol-3-yl]methyl]benzenesulfonamide (CID 1042346) is 4-[[4-(4-bromophenyl)-2-phenylimino-1,3-thiazol-3-yl]methyl]benzenesulfonamide.
What is the SMILES notation for 4-[[4-(4-bromophenyl)-2-phenylimino-1,3-thiazol-3-yl]methyl]benzenesulfonamide?
The canonical SMILES for 4-[[4-(4-bromophenyl)-2-phenylimino-1,3-thiazol-3-yl]methyl]benzenesulfonamide is NS(=O)(=O)c1ccc(Cn2c(-c3ccc(Br)cc3)cs/c2=N\c2ccccc2)cc1.
What is the InChIKey of 4-[[4-(4-bromophenyl)-2-phenylimino-1,3-thiazol-3-yl]methyl]benzenesulfonamide?
The InChIKey is TUOLBXSIWYKVMT-LVWGJNHUSA-N. The full InChI is InChI=1S/C22H18BrN3O2S2/c23-18-10-8-17(9-11-18)21-15-29-22(25-19-4-2-1-3-5-19)26(21)14-16-6-12-20(13-7-16)30(24,27)28/h1-13,15H,14H2,(H2,24,27,28)/b25-22-.
What are the key properties of 4-[[4-(4-bromophenyl)-2-phenylimino-1,3-thiazol-3-yl]methyl]benzenesulfonamide?
4-[[4-(4-bromophenyl)-2-phenylimino-1,3-thiazol-3-yl]methyl]benzenesulfonamide has a molecular weight of 500.44 g/mol, XLogP of 4.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-bromophenyl)-2-phenylimino-1,3-thiazol-3-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 1042346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).