3-(1,3-benzoxazol-2-ylsulfanylmethyl)-4-ethoxyaniline

C16H16N2O2S — CID 43260334

IUPAC3-(1,3-benzoxazol-2-ylsulfanylmethyl)-4-ethoxyaniline
SMILESCCOc1ccc(N)cc1CSc1nc2ccccc2o1
InChIInChI=1S/C16H16N2O2S/c1-2-19-14-8-7-12(17)9-11(14)10-21-16-18-13-5-3-4-6-15(13)20-16/h3-9H,2,10,17H2,1H3
InChIKeyINCWJFLVKCMZSI-UHFFFAOYSA-N
MW300.38 g/mol
LogP4.10
Rot. Bonds5

About 3-(1,3-benzoxazol-2-ylsulfanylmethyl)-4-ethoxyaniline

3-(1,3-benzoxazol-2-ylsulfanylmethyl)-4-ethoxyaniline (PubChem CID 43260334) has the molecular formula C16H16N2O2S and a molecular weight of 300.38 g/mol. Its IUPAC name is 3-(1,3-benzoxazol-2-ylsulfanylmethyl)-4-ethoxyaniline.

Molecular Properties

Compound Name3-(1,3-benzoxazol-2-ylsulfanylmethyl)-4-ethoxyaniline
PubChem CID43260334
Molecular FormulaC16H16N2O2S
Molecular Weight300.38 g/mol
Exact Mass300.09
IUPAC Name3-(1,3-benzoxazol-2-ylsulfanylmethyl)-4-ethoxyaniline
SMILESCCOc1ccc(N)cc1CSc1nc2ccccc2o1
InChIInChI=1S/C16H16N2O2S/c1-2-19-14-8-7-12(17)9-11(14)10-21-16-18-13-5-3-4-6-15(13)20-16/h3-9H,2,10,17H2,1H3
InChIKeyINCWJFLVKCMZSI-UHFFFAOYSA-N
XLogP4.10
TPSA61.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-methoxy-5-methylphenyl)methylsulfanyl]-1,3-benzoxazol-6-amine
CID 62160541
2-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1,3-benzoxazole
CID 18135962
2-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-(2-ethoxyphenyl)benzamide
CID 26736306
2-(1,3-benzoxazol-2-ylsulfanylmethyl)-4-chloroaniline
CID 79583234
2-[(2,5-dimethylphenyl)methylsulfanyl]-1,3-benzoxazole
CID 4073218
4-ethoxy-3-[(4-methylphenyl)sulfanylmethyl]aniline
CID 43260271
3-(1,3-benzoxazol-2-ylsulfanylmethyl)-2-fluoroaniline
CID 107349771
4-(1,3-benzoxazol-2-ylsulfanylmethyl)pyridin-2-amine
CID 62467489
4-[3-(1,3-benzoxazol-2-ylsulfanyl)propoxy]aniline
CID 43174518
2-(pyridin-2-ylmethylsulfanyl)-1,3-benzoxazol-6-amine
CID 61357703
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(3,4-diethoxyphenyl)carbamoyl]acetamide
CID 7756293
3-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-propylpyridin-2-amine
CID 62467130

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzoxazol-2-ylsulfanylmethyl)-4-ethoxyaniline?
The IUPAC name of 3-(1,3-benzoxazol-2-ylsulfanylmethyl)-4-ethoxyaniline (CID 43260334) is 3-(1,3-benzoxazol-2-ylsulfanylmethyl)-4-ethoxyaniline.
What is the SMILES notation for 3-(1,3-benzoxazol-2-ylsulfanylmethyl)-4-ethoxyaniline?
The canonical SMILES for 3-(1,3-benzoxazol-2-ylsulfanylmethyl)-4-ethoxyaniline is CCOc1ccc(N)cc1CSc1nc2ccccc2o1.
What is the InChIKey of 3-(1,3-benzoxazol-2-ylsulfanylmethyl)-4-ethoxyaniline?
The InChIKey is INCWJFLVKCMZSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2S/c1-2-19-14-8-7-12(17)9-11(14)10-21-16-18-13-5-3-4-6-15(13)20-16/h3-9H,2,10,17H2,1H3.
What are the key properties of 3-(1,3-benzoxazol-2-ylsulfanylmethyl)-4-ethoxyaniline?
3-(1,3-benzoxazol-2-ylsulfanylmethyl)-4-ethoxyaniline has a molecular weight of 300.38 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzoxazol-2-ylsulfanylmethyl)-4-ethoxyaniline is sourced from PubChem (CID 43260334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).