3-[2-[2-[(2-fluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide

C18H17FN4O2S2 — CID 1400422

IUPAC3-[2-[2-[(2-fluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1cccc(-c2csc(NN=Cc3ccccc3F)n2)c1
InChIInChI=1S/C18H17FN4O2S2/c1-23(2)27(24,25)15-8-5-7-13(10-15)17-12-26-18(21-17)22-20-11-14-6-3-4-9-16(14)19/h3-12H,1-2H3,(H,21,22)
InChIKeyKUBHPFZHGUSUBD-UHFFFAOYSA-N
MW404.49 g/mol
LogP3.65
Rot. Bonds6

About 3-[2-[2-[(2-fluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide

3-[2-[2-[(2-fluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide (PubChem CID 1400422) has the molecular formula C18H17FN4O2S2 and a molecular weight of 404.49 g/mol. Its IUPAC name is 3-[2-[2-[(2-fluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name3-[2-[2-[(2-fluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide
PubChem CID1400422
Molecular FormulaC18H17FN4O2S2
Molecular Weight404.49 g/mol
Exact Mass404.08
IUPAC Name3-[2-[2-[(2-fluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1cccc(-c2csc(NN=Cc3ccccc3F)n2)c1
InChIInChI=1S/C18H17FN4O2S2/c1-23(2)27(24,25)15-8-5-7-13(10-15)17-12-26-18(21-17)22-20-11-14-6-3-4-9-16(14)19/h3-12H,1-2H3,(H,21,22)
InChIKeyKUBHPFZHGUSUBD-UHFFFAOYSA-N
XLogP3.65
TPSA74.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(4-fluorophenyl)-N-[(Z)-(2-fluorophenyl)methylideneamino]-1,3-thiazol-2-amine
CID 6107922
3-[2-(2-benzylidenehydrazinyl)-1,3-thiazol-4-yl]-N,N-dipropylbenzenesulfonamide
CID 4701435
4-(4-bromophenyl)-N-[(Z)-(2-fluorophenyl)methylideneamino]-1,3-thiazol-2-amine
CID 6291023
N,N-diethyl-3-[2-[2-[(3-hydroxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]benzenesulfonamide
CID 4701560
N-[[2-(bromomethyl)-3-fluorophenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168577611
N,N-dipropyl-3-[2-[2-(thiophen-2-ylmethylidene)hydrazinyl]-1,3-thiazol-4-yl]benzenesulfonamide
CID 4701466
3-[2-[2-[(2,4-dimethoxyphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]-N,N-dipropylbenzenesulfonamide
CID 4701568
N-[(2-chlorophenyl)methylideneamino]-4-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-1,3-thiazol-2-amine
CID 4701476
N-[(3,5-difluoro-2-methylphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168578871
N-[(2-chlorophenyl)methylideneamino]-4-[3-(3-methylpiperidin-1-yl)sulfonylphenyl]-1,3-thiazol-2-amine
CID 4701479
3-[2-(2-cinnamylidenehydrazinyl)-1,3-thiazol-4-yl]-N,N-dipropylbenzenesulfonamide
CID 4701511
N-[(2,4-difluoro-5-iodophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168577440

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[(2-fluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 3-[2-[2-[(2-fluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide (CID 1400422) is 3-[2-[2-[(2-fluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 3-[2-[2-[(2-fluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 3-[2-[2-[(2-fluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide is CN(C)S(=O)(=O)c1cccc(-c2csc(NN=Cc3ccccc3F)n2)c1.
What is the InChIKey of 3-[2-[2-[(2-fluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is KUBHPFZHGUSUBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4O2S2/c1-23(2)27(24,25)15-8-5-7-13(10-15)17-12-26-18(21-17)22-20-11-14-6-3-4-9-16(14)19/h3-12H,1-2H3,(H,21,22).
What are the key properties of 3-[2-[2-[(2-fluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide?
3-[2-[2-[(2-fluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 404.49 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[(2-fluorophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 1400422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).