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

C17H17ClFN3O3S2 — CID 20527421

IUPAC2-chloro-5-[2-(4-fluoroanilino)-4-hydroxy-5H-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1cc(C2(O)CSC(Nc3ccc(F)cc3)=N2)ccc1Cl
InChIInChI=1S/C17H17ClFN3O3S2/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)
InChIKeyQMHONCDOKCASHH-UHFFFAOYSA-N
MW429.93 g/mol
LogP3.09
Rot. Bonds4

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

2-chloro-5-[2-(4-fluoroanilino)-4-hydroxy-5H-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide (PubChem CID 20527421) has the molecular formula C17H17ClFN3O3S2 and a molecular weight of 429.93 g/mol. Its IUPAC name is 2-chloro-5-[2-(4-fluoroanilino)-4-hydroxy-5H-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name2-chloro-5-[2-(4-fluoroanilino)-4-hydroxy-5H-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide
PubChem CID20527421
Molecular FormulaC17H17ClFN3O3S2
Molecular Weight429.93 g/mol
Exact Mass429.04
IUPAC Name2-chloro-5-[2-(4-fluoroanilino)-4-hydroxy-5H-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1cc(C2(O)CSC(Nc3ccc(F)cc3)=N2)ccc1Cl
InChIInChI=1S/C17H17ClFN3O3S2/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)
InChIKeyQMHONCDOKCASHH-UHFFFAOYSA-N
XLogP3.09
TPSA82.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.93
LogP ≤ 53.09
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?
The IUPAC name of 2-chloro-5-[2-(4-fluoroanilino)-4-hydroxy-5H-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide (CID 20527421) is 2-chloro-5-[2-(4-fluoroanilino)-4-hydroxy-5H-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 2-chloro-5-[2-(4-fluoroanilino)-4-hydroxy-5H-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 2-chloro-5-[2-(4-fluoroanilino)-4-hydroxy-5H-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide is 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?
The InChIKey is QMHONCDOKCASHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClFN3O3S2/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).
What are the key properties of 2-chloro-5-[2-(4-fluoroanilino)-4-hydroxy-5H-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide?
2-chloro-5-[2-(4-fluoroanilino)-4-hydroxy-5H-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 429.93 g/mol, XLogP of 3.09, 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 is sourced from PubChem (CID 20527421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).