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

C16H13ClN2OS — CID 43305073

IUPAC3-chloro-4-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]aniline
SMILESNc1ccc(SCc2coc(-c3ccccc3)n2)c(Cl)c1
InChIInChI=1S/C16H13ClN2OS/c17-14-8-12(18)6-7-15(14)21-10-13-9-20-16(19-13)11-4-2-1-3-5-11/h1-9H,10,18H2
InChIKeyXJVNYSAFGAAQDI-UHFFFAOYSA-N
MW316.81 g/mol
LogP4.87
Rot. Bonds4

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

3-chloro-4-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]aniline (PubChem CID 43305073) has the molecular formula C16H13ClN2OS and a molecular weight of 316.81 g/mol. Its IUPAC name is 3-chloro-4-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]aniline.

Molecular Properties

Compound Name3-chloro-4-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]aniline
PubChem CID43305073
Molecular FormulaC16H13ClN2OS
Molecular Weight316.81 g/mol
Exact Mass316.04
IUPAC Name3-chloro-4-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]aniline
SMILESNc1ccc(SCc2coc(-c3ccccc3)n2)c(Cl)c1
InChIInChI=1S/C16H13ClN2OS/c17-14-8-12(18)6-7-15(14)21-10-13-9-20-16(19-13)11-4-2-1-3-5-11/h1-9H,10,18H2
InChIKeyXJVNYSAFGAAQDI-UHFFFAOYSA-N
XLogP4.87
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.81
LogP ≤ 54.87
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

4-fluoro-2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]aniline
CID 79127403
4-[(2-chlorophenyl)sulfanylmethyl]-2-(4-methoxyphenyl)-1,3-oxazole
CID 55538558
4-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]aniline
CID 43299130
2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]propan-1-amine
CID 66224733
3-chloro-4-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]aniline
CID 43305486
6-[(4-amino-2-chlorophenyl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine
CID 43305266
3-(4-chlorophenyl)-5-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 84601156
3-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]butan-1-amine
CID 66227894
2-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1,3-benzoxazole
CID 33275835
2-(3-fluorophenyl)-4-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanylmethyl]-1,3-oxazole
CID 78860401
2-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1,3-benzoxazole
CID 39411765
4-(1H-benzimidazol-2-ylsulfanylmethyl)-2-phenyl-1,3-oxazole
CID 31710146

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]aniline?
The IUPAC name of 3-chloro-4-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]aniline (CID 43305073) is 3-chloro-4-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]aniline.
What is the SMILES notation for 3-chloro-4-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]aniline?
The canonical SMILES for 3-chloro-4-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]aniline is Nc1ccc(SCc2coc(-c3ccccc3)n2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]aniline?
The InChIKey is XJVNYSAFGAAQDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2OS/c17-14-8-12(18)6-7-15(14)21-10-13-9-20-16(19-13)11-4-2-1-3-5-11/h1-9H,10,18H2.
What are the key properties of 3-chloro-4-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]aniline?
3-chloro-4-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]aniline has a molecular weight of 316.81 g/mol, XLogP of 4.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]aniline is sourced from PubChem (CID 43305073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).