4-chloro-N-methyl-3-[3-methyl-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazol-4-yl]benzenesulfonamide;hydrobromide

C18H16BrClF3N3O2S2 — CID 20527474

IUPAC4-chloro-N-methyl-3-[3-methyl-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazol-4-yl]benzenesulfonamide;hydrobromide
SMILESBr.CNS(=O)(=O)c1ccc(Cl)c(-c2cs/c(=N\c3cccc(C(F)(F)F)c3)n2C)c1
InChIInChI=1S/C18H15ClF3N3O2S2.BrH/c1-23-29(26,27)13-6-7-15(19)14(9-13)16-10-28-17(25(16)2)24-12-5-3-4-11(8-12)18(20,21)22;/h3-10,23H,1-2H3;1H/b24-17-;
InChIKeyQBUKULHZQXLFLF-IJVOEZGUSA-N
MW542.83 g/mol
LogP5.14
Rot. Bonds4

About 4-chloro-N-methyl-3-[3-methyl-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazol-4-yl]benzenesulfonamide;hydrobromide

4-chloro-N-methyl-3-[3-methyl-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazol-4-yl]benzenesulfonamide;hydrobromide (PubChem CID 20527474) has the molecular formula C18H16BrClF3N3O2S2 and a molecular weight of 542.83 g/mol. Its IUPAC name is 4-chloro-N-methyl-3-[3-methyl-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazol-4-yl]benzenesulfonamide;hydrobromide.

Molecular Properties

Compound Name4-chloro-N-methyl-3-[3-methyl-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazol-4-yl]benzenesulfonamide;hydrobromide
PubChem CID20527474
Molecular FormulaC18H16BrClF3N3O2S2
Molecular Weight542.83 g/mol
Exact Mass540.95
IUPAC Name4-chloro-N-methyl-3-[3-methyl-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazol-4-yl]benzenesulfonamide;hydrobromide
SMILESBr.CNS(=O)(=O)c1ccc(Cl)c(-c2cs/c(=N\c3cccc(C(F)(F)F)c3)n2C)c1
InChIInChI=1S/C18H15ClF3N3O2S2.BrH/c1-23-29(26,27)13-6-7-15(19)14(9-13)16-10-28-17(25(16)2)24-12-5-3-4-11(8-12)18(20,21)22;/h3-10,23H,1-2H3;1H/b24-17-;
InChIKeyQBUKULHZQXLFLF-IJVOEZGUSA-N
XLogP5.14
TPSA63.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.83
LogP ≤ 55.14
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-chloro-N-methyl-3-[3-methyl-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazol-4-yl]benzenesulfonamide;hydrobromide?
The IUPAC name of 4-chloro-N-methyl-3-[3-methyl-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazol-4-yl]benzenesulfonamide;hydrobromide (CID 20527474) is 4-chloro-N-methyl-3-[3-methyl-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazol-4-yl]benzenesulfonamide;hydrobromide.
What is the SMILES notation for 4-chloro-N-methyl-3-[3-methyl-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazol-4-yl]benzenesulfonamide;hydrobromide?
The canonical SMILES for 4-chloro-N-methyl-3-[3-methyl-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazol-4-yl]benzenesulfonamide;hydrobromide is Br.CNS(=O)(=O)c1ccc(Cl)c(-c2cs/c(=N\c3cccc(C(F)(F)F)c3)n2C)c1.
What is the InChIKey of 4-chloro-N-methyl-3-[3-methyl-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazol-4-yl]benzenesulfonamide;hydrobromide?
The InChIKey is QBUKULHZQXLFLF-IJVOEZGUSA-N. The full InChI is InChI=1S/C18H15ClF3N3O2S2.BrH/c1-23-29(26,27)13-6-7-15(19)14(9-13)16-10-28-17(25(16)2)24-12-5-3-4-11(8-12)18(20,21)22;/h3-10,23H,1-2H3;1H/b24-17-;.
What are the key properties of 4-chloro-N-methyl-3-[3-methyl-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazol-4-yl]benzenesulfonamide;hydrobromide?
4-chloro-N-methyl-3-[3-methyl-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazol-4-yl]benzenesulfonamide;hydrobromide has a molecular weight of 542.83 g/mol, XLogP of 5.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-methyl-3-[3-methyl-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazol-4-yl]benzenesulfonamide;hydrobromide is sourced from PubChem (CID 20527474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).