2-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]-4-fluoroaniline

C10H8ClFN2S2 — CID 79765661

IUPAC2-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]-4-fluoroaniline
SMILESNc1ccc(F)cc1SCc1cnc(Cl)s1
InChIInChI=1S/C10H8ClFN2S2/c11-10-14-4-7(16-10)5-15-9-3-6(12)1-2-8(9)13/h1-4H,5,13H2
InChIKeyGBNSYFWCTDWPLB-UHFFFAOYSA-N
MW274.77 g/mol
LogP3.81
Rot. Bonds3

About 2-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]-4-fluoroaniline

2-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]-4-fluoroaniline (PubChem CID 79765661) has the molecular formula C10H8ClFN2S2 and a molecular weight of 274.77 g/mol. Its IUPAC name is 2-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]-4-fluoroaniline.

Molecular Properties

Compound Name2-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]-4-fluoroaniline
PubChem CID79765661
Molecular FormulaC10H8ClFN2S2
Molecular Weight274.77 g/mol
Exact Mass273.98
IUPAC Name2-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]-4-fluoroaniline
SMILESNc1ccc(F)cc1SCc1cnc(Cl)s1
InChIInChI=1S/C10H8ClFN2S2/c11-10-14-4-7(16-10)5-15-9-3-6(12)1-2-8(9)13/h1-4H,5,13H2
InChIKeyGBNSYFWCTDWPLB-UHFFFAOYSA-N
XLogP3.81
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.77
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]-4-methoxyaniline
CID 79763990
2-[(5-chlorothiophen-2-yl)methylsulfanyl]-4-fluoroaniline
CID 79143946
2-[(4-chlorophenyl)methylsulfanyl]-4-fluoroaniline
CID 79147531
3-chloro-2-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]aniline
CID 79763873
4-fluoro-2-(pyridin-2-ylmethylsulfanyl)aniline
CID 79148713
4-fluoro-2-[(5-phenyl-1,3-oxazol-2-yl)methylsulfanyl]aniline
CID 79128334
4-[(2-amino-5-fluorophenyl)sulfanylmethyl]-1,3-thiazol-2-amine
CID 79147621
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-4-fluoroaniline
CID 104631203
2-[(4-tert-butylphenyl)methylsulfanyl]-4-fluoroaniline
CID 79147819
2-[(6-chloroimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]-4-fluoroaniline
CID 79148325
2-[(2-ethyl-1,2,4-triazol-3-yl)methylsulfanyl]-4-fluoroaniline
CID 79148048
2-[(2-ethoxyphenyl)methylsulfanyl]-4-fluoroaniline
CID 79143702

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]-4-fluoroaniline?
The IUPAC name of 2-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]-4-fluoroaniline (CID 79765661) is 2-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]-4-fluoroaniline.
What is the SMILES notation for 2-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]-4-fluoroaniline?
The canonical SMILES for 2-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]-4-fluoroaniline is Nc1ccc(F)cc1SCc1cnc(Cl)s1.
What is the InChIKey of 2-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]-4-fluoroaniline?
The InChIKey is GBNSYFWCTDWPLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClFN2S2/c11-10-14-4-7(16-10)5-15-9-3-6(12)1-2-8(9)13/h1-4H,5,13H2.
What are the key properties of 2-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]-4-fluoroaniline?
2-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]-4-fluoroaniline has a molecular weight of 274.77 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]-4-fluoroaniline is sourced from PubChem (CID 79765661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).