2-chloro-5-[2-(4-fluorophenyl)imino-3-methyl-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide

C18H17ClFN3O2S2 — CID 20527209

IUPAC2-chloro-5-[2-(4-fluorophenyl)imino-3-methyl-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1cc(-c2cs/c(=N\c3ccc(F)cc3)n2C)ccc1Cl
InChIInChI=1S/C18H17ClFN3O2S2/c1-22(2)27(24,25)17-10-12(4-9-15(17)19)16-11-26-18(23(16)3)21-14-7-5-13(20)6-8-14/h4-11H,1-3H3/b21-18-
InChIKeyHHWFTSAFDVNKQF-UZYVYHOESA-N
MW425.94 g/mol
LogP4.03
Rot. Bonds4

About 2-chloro-5-[2-(4-fluorophenyl)imino-3-methyl-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide

2-chloro-5-[2-(4-fluorophenyl)imino-3-methyl-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide (PubChem CID 20527209) has the molecular formula C18H17ClFN3O2S2 and a molecular weight of 425.94 g/mol. Its IUPAC name is 2-chloro-5-[2-(4-fluorophenyl)imino-3-methyl-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name2-chloro-5-[2-(4-fluorophenyl)imino-3-methyl-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide
PubChem CID20527209
Molecular FormulaC18H17ClFN3O2S2
Molecular Weight425.94 g/mol
Exact Mass425.04
IUPAC Name2-chloro-5-[2-(4-fluorophenyl)imino-3-methyl-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1cc(-c2cs/c(=N\c3ccc(F)cc3)n2C)ccc1Cl
InChIInChI=1S/C18H17ClFN3O2S2/c1-22(2)27(24,25)17-10-12(4-9-15(17)19)16-11-26-18(23(16)3)21-14-7-5-13(20)6-8-14/h4-11H,1-3H3/b21-18-
InChIKeyHHWFTSAFDVNKQF-UZYVYHOESA-N
XLogP4.03
TPSA54.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.94
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

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Related Compounds

2-chloro-5-[2-[4-(diethylamino)phenyl]imino-3-methyl-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide;hydrobromide
CID 20527165
N,4-bis(4-fluorophenyl)-3-methyl-1,3-thiazol-2-imine
CID 142106070
5-[2-(2-chlorophenyl)imino-3-methyl-1,3-thiazol-4-yl]-N,N,2-trimethylbenzenesulfonamide
CID 20527243
N-butyl-2-chloro-N-methyl-5-(3-methyl-2-phenylimino-1,3-thiazol-4-yl)benzenesulfonamide;hydrochloride
CID 20527297
5-(3-butan-2-yl-2-phenylimino-1,3-thiazol-4-yl)-2-chloro-N,N-dimethylbenzenesulfonamide
CID 20527268
2-chloro-N-ethyl-5-(3-methyl-2-phenylimino-1,3-thiazol-4-yl)benzenesulfonamide
CID 20527108
2-chloro-N,N-diethyl-5-[3-methyl-2-(2-methylphenyl)imino-1,3-thiazol-4-yl]benzenesulfonamide
CID 20527313
2-chloro-5-[2-(2-chlorophenyl)imino-3-methyl-1,3-thiazol-4-yl]benzenesulfonamide;hydrochloride
CID 20527298
2-chloro-5-[3-methyl-2-(2-methylphenyl)imino-1,3-thiazol-4-yl]benzenesulfonyl chloride;hydrobromide
CID 20527177
2-chloro-5-[2-(2-methoxy-4,5-dimethylphenyl)imino-3-methyl-1,3-thiazol-4-yl]benzenesulfonamide
CID 20527291
2-methyl-5-(3-methyl-2-phenylimino-1,3-thiazol-4-yl)benzenesulfonamide;hydrochloride
CID 20527375
3-methyl-N-[4-[4-[(3-methyl-4-phenyl-1,3-thiazol-2-ylidene)amino]phenyl]sulfonylphenyl]-4-phenyl-1,3-thiazol-2-imine
CID 122373825

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[2-(4-fluorophenyl)imino-3-methyl-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 2-chloro-5-[2-(4-fluorophenyl)imino-3-methyl-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide (CID 20527209) is 2-chloro-5-[2-(4-fluorophenyl)imino-3-methyl-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 2-chloro-5-[2-(4-fluorophenyl)imino-3-methyl-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 2-chloro-5-[2-(4-fluorophenyl)imino-3-methyl-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide is CN(C)S(=O)(=O)c1cc(-c2cs/c(=N\c3ccc(F)cc3)n2C)ccc1Cl.
What is the InChIKey of 2-chloro-5-[2-(4-fluorophenyl)imino-3-methyl-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is HHWFTSAFDVNKQF-UZYVYHOESA-N. The full InChI is InChI=1S/C18H17ClFN3O2S2/c1-22(2)27(24,25)17-10-12(4-9-15(17)19)16-11-26-18(23(16)3)21-14-7-5-13(20)6-8-14/h4-11H,1-3H3/b21-18-.
What are the key properties of 2-chloro-5-[2-(4-fluorophenyl)imino-3-methyl-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide?
2-chloro-5-[2-(4-fluorophenyl)imino-3-methyl-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 425.94 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[2-(4-fluorophenyl)imino-3-methyl-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 20527209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).