2-chloro-5-[2-(4-fluoroanilino)-4-hydroxy-5H-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide;hydrobromide

C17H18BrClFN3O3S2 — CID 20527420

IUPAC2-chloro-5-[2-(4-fluoroanilino)-4-hydroxy-5H-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide;hydrobromide
SMILESBr.CN(C)S(=O)(=O)c1cc(C2(O)CSC(Nc3ccc(F)cc3)=N2)ccc1Cl
InChIInChI=1S/C17H17ClFN3O3S2.BrH/c1-22(2)27(24,25)15-9-11(3-8-14(15)18)17(23)10-26-16(21-17)20-13-6-4-12(19)5-7-13;/h3-9,23H,10H2,1-2H3,(H,20,21);1H
InChIKeyHMEOGNCLPRWPJG-UHFFFAOYSA-N
MW510.84 g/mol
LogP3.67
Rot. Bonds4

About 2-chloro-5-[2-(4-fluoroanilino)-4-hydroxy-5H-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide;hydrobromide

2-chloro-5-[2-(4-fluoroanilino)-4-hydroxy-5H-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide;hydrobromide (PubChem CID 20527420) has the molecular formula C17H18BrClFN3O3S2 and a molecular weight of 510.84 g/mol. Its IUPAC name is 2-chloro-5-[2-(4-fluoroanilino)-4-hydroxy-5H-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide;hydrobromide.

Molecular Properties

Compound Name2-chloro-5-[2-(4-fluoroanilino)-4-hydroxy-5H-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide;hydrobromide
PubChem CID20527420
Molecular FormulaC17H18BrClFN3O3S2
Molecular Weight510.84 g/mol
Exact Mass508.96
IUPAC Name2-chloro-5-[2-(4-fluoroanilino)-4-hydroxy-5H-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide;hydrobromide
SMILESBr.CN(C)S(=O)(=O)c1cc(C2(O)CSC(Nc3ccc(F)cc3)=N2)ccc1Cl
InChIInChI=1S/C17H17ClFN3O3S2.BrH/c1-22(2)27(24,25)15-9-11(3-8-14(15)18)17(23)10-26-16(21-17)20-13-6-4-12(19)5-7-13;/h3-9,23H,10H2,1-2H3,(H,20,21);1H
InChIKeyHMEOGNCLPRWPJG-UHFFFAOYSA-N
XLogP3.67
TPSA82.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.84
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[2-(4-fluoroanilino)-4-hydroxy-5H-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide;hydrobromide?
The IUPAC name of 2-chloro-5-[2-(4-fluoroanilino)-4-hydroxy-5H-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide;hydrobromide (CID 20527420) is 2-chloro-5-[2-(4-fluoroanilino)-4-hydroxy-5H-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide;hydrobromide.
What is the SMILES notation for 2-chloro-5-[2-(4-fluoroanilino)-4-hydroxy-5H-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide;hydrobromide?
The canonical SMILES for 2-chloro-5-[2-(4-fluoroanilino)-4-hydroxy-5H-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide;hydrobromide is Br.CN(C)S(=O)(=O)c1cc(C2(O)CSC(Nc3ccc(F)cc3)=N2)ccc1Cl.
What is the InChIKey of 2-chloro-5-[2-(4-fluoroanilino)-4-hydroxy-5H-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide;hydrobromide?
The InChIKey is HMEOGNCLPRWPJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClFN3O3S2.BrH/c1-22(2)27(24,25)15-9-11(3-8-14(15)18)17(23)10-26-16(21-17)20-13-6-4-12(19)5-7-13;/h3-9,23H,10H2,1-2H3,(H,20,21);1H.
What are the key properties of 2-chloro-5-[2-(4-fluoroanilino)-4-hydroxy-5H-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide;hydrobromide?
2-chloro-5-[2-(4-fluoroanilino)-4-hydroxy-5H-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide;hydrobromide has a molecular weight of 510.84 g/mol, XLogP of 3.67, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[2-(4-fluoroanilino)-4-hydroxy-5H-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide;hydrobromide is sourced from PubChem (CID 20527420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).