4-fluoro-2-[(5-phenyl-1,3-oxazol-2-yl)methylsulfanyl]aniline

C16H13FN2OS — CID 79128334

IUPAC4-fluoro-2-[(5-phenyl-1,3-oxazol-2-yl)methylsulfanyl]aniline
SMILESNc1ccc(F)cc1SCc1ncc(-c2ccccc2)o1
InChIInChI=1S/C16H13FN2OS/c17-12-6-7-13(18)15(8-12)21-10-16-19-9-14(20-16)11-4-2-1-3-5-11/h1-9H,10,18H2
InChIKeyMIAXUDRJEBSFSH-UHFFFAOYSA-N
MW300.36 g/mol
LogP4.36
Rot. Bonds4

About 4-fluoro-2-[(5-phenyl-1,3-oxazol-2-yl)methylsulfanyl]aniline

4-fluoro-2-[(5-phenyl-1,3-oxazol-2-yl)methylsulfanyl]aniline (PubChem CID 79128334) has the molecular formula C16H13FN2OS and a molecular weight of 300.36 g/mol. Its IUPAC name is 4-fluoro-2-[(5-phenyl-1,3-oxazol-2-yl)methylsulfanyl]aniline.

Molecular Properties

Compound Name4-fluoro-2-[(5-phenyl-1,3-oxazol-2-yl)methylsulfanyl]aniline
PubChem CID79128334
Molecular FormulaC16H13FN2OS
Molecular Weight300.36 g/mol
Exact Mass300.07
IUPAC Name4-fluoro-2-[(5-phenyl-1,3-oxazol-2-yl)methylsulfanyl]aniline
SMILESNc1ccc(F)cc1SCc1ncc(-c2ccccc2)o1
InChIInChI=1S/C16H13FN2OS/c17-12-6-7-13(18)15(8-12)21-10-16-19-9-14(20-16)11-4-2-1-3-5-11/h1-9H,10,18H2
InChIKeyMIAXUDRJEBSFSH-UHFFFAOYSA-N
XLogP4.36
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 54.36
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-fluoro-4-[(5-phenyl-1,3-oxazol-2-yl)methylsulfanyl]aniline
CID 79130770
2-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]phenol
CID 62001067
4-fluoro-2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]aniline
CID 79127403
4-fluoro-2-(pyridin-2-ylmethylsulfanyl)aniline
CID 79148713
3-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]-1H-1,2,4-triazol-5-amine
CID 9416941
2-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]-4-fluoroaniline
CID 79765661
5-(4-fluorophenyl)-2-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-oxazole
CID 42069312
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-5-phenyl-1,3-oxazole
CID 8850174
5-phenyl-2-[(3,4,5-trifluorophenyl)methyl]-1,3-oxazole
CID 102005963
5-(4-fluorophenyl)-2-(imidazo[1,5-a]pyridin-3-ylsulfanylmethyl)-1,3-oxazole
CID 27724336
(2R)-2-amino-3-[(5-phenyl-1,3-oxazol-2-yl)methylsulfanyl]propanoic acid
CID 61142516
2-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-4-methylaniline
CID 79142892

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[(5-phenyl-1,3-oxazol-2-yl)methylsulfanyl]aniline?
The IUPAC name of 4-fluoro-2-[(5-phenyl-1,3-oxazol-2-yl)methylsulfanyl]aniline (CID 79128334) is 4-fluoro-2-[(5-phenyl-1,3-oxazol-2-yl)methylsulfanyl]aniline.
What is the SMILES notation for 4-fluoro-2-[(5-phenyl-1,3-oxazol-2-yl)methylsulfanyl]aniline?
The canonical SMILES for 4-fluoro-2-[(5-phenyl-1,3-oxazol-2-yl)methylsulfanyl]aniline is Nc1ccc(F)cc1SCc1ncc(-c2ccccc2)o1.
What is the InChIKey of 4-fluoro-2-[(5-phenyl-1,3-oxazol-2-yl)methylsulfanyl]aniline?
The InChIKey is MIAXUDRJEBSFSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2OS/c17-12-6-7-13(18)15(8-12)21-10-16-19-9-14(20-16)11-4-2-1-3-5-11/h1-9H,10,18H2.
What are the key properties of 4-fluoro-2-[(5-phenyl-1,3-oxazol-2-yl)methylsulfanyl]aniline?
4-fluoro-2-[(5-phenyl-1,3-oxazol-2-yl)methylsulfanyl]aniline has a molecular weight of 300.36 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[(5-phenyl-1,3-oxazol-2-yl)methylsulfanyl]aniline is sourced from PubChem (CID 79128334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).