2-(1,3-benzoxazol-2-ylmethylsulfanyl)-5-chloroaniline

C14H11ClN2OS — CID 43251027

IUPAC2-(1,3-benzoxazol-2-ylmethylsulfanyl)-5-chloroaniline
SMILESNc1cc(Cl)ccc1SCc1nc2ccccc2o1
InChIInChI=1S/C14H11ClN2OS/c15-9-5-6-13(10(16)7-9)19-8-14-17-11-3-1-2-4-12(11)18-14/h1-7H,8,16H2
InChIKeyJPARDFYIZNZVSH-UHFFFAOYSA-N
MW290.78 g/mol
LogP4.36
Rot. Bonds3

About 2-(1,3-benzoxazol-2-ylmethylsulfanyl)-5-chloroaniline

2-(1,3-benzoxazol-2-ylmethylsulfanyl)-5-chloroaniline (PubChem CID 43251027) has the molecular formula C14H11ClN2OS and a molecular weight of 290.78 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylmethylsulfanyl)-5-chloroaniline.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-ylmethylsulfanyl)-5-chloroaniline
PubChem CID43251027
Molecular FormulaC14H11ClN2OS
Molecular Weight290.78 g/mol
Exact Mass290.03
IUPAC Name2-(1,3-benzoxazol-2-ylmethylsulfanyl)-5-chloroaniline
SMILESNc1cc(Cl)ccc1SCc1nc2ccccc2o1
InChIInChI=1S/C14H11ClN2OS/c15-9-5-6-13(10(16)7-9)19-8-14-17-11-3-1-2-4-12(11)18-14/h1-7H,8,16H2
InChIKeyJPARDFYIZNZVSH-UHFFFAOYSA-N
XLogP4.36
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.78
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

4-(1,3-benzoxazol-2-ylmethylsulfanyl)-3-bromoaniline
CID 82841096
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanylmethyl]-1,3-benzoxazole
CID 17398759
5-chloro-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]aniline
CID 43251053
4-(1,3-benzoxazol-2-ylmethylsulfanyl)aniline
CID 43299327
2-(1,3-benzoxazol-2-ylmethylsulfanyl)-6-methylsulfanylpyrimidin-4-amine
CID 54160486
2-(1,3-benzoxazol-2-ylsulfanylmethyl)-4-chloroaniline
CID 79583234
5-chloro-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline
CID 43250867
2-[(2-aminophenyl)methylsulfanyl]-5-chloroaniline
CID 130412250
2-[(2-methylphenyl)sulfanylmethyl]-1,3-benzoxazol-5-amine
CID 79972347
2-[(5-bromofuran-2-yl)methylsulfanyl]-5-chloroaniline
CID 43251085
2-[2-bromo-2-(4-chlorophenyl)ethyl]-1,3-benzoxazole
CID 66461240
1-[2-(1,3-benzoxazol-2-ylmethylsulfanyl)phenyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 175492754

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-ylmethylsulfanyl)-5-chloroaniline?
The IUPAC name of 2-(1,3-benzoxazol-2-ylmethylsulfanyl)-5-chloroaniline (CID 43251027) is 2-(1,3-benzoxazol-2-ylmethylsulfanyl)-5-chloroaniline.
What is the SMILES notation for 2-(1,3-benzoxazol-2-ylmethylsulfanyl)-5-chloroaniline?
The canonical SMILES for 2-(1,3-benzoxazol-2-ylmethylsulfanyl)-5-chloroaniline is Nc1cc(Cl)ccc1SCc1nc2ccccc2o1.
What is the InChIKey of 2-(1,3-benzoxazol-2-ylmethylsulfanyl)-5-chloroaniline?
The InChIKey is JPARDFYIZNZVSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN2OS/c15-9-5-6-13(10(16)7-9)19-8-14-17-11-3-1-2-4-12(11)18-14/h1-7H,8,16H2.
What are the key properties of 2-(1,3-benzoxazol-2-ylmethylsulfanyl)-5-chloroaniline?
2-(1,3-benzoxazol-2-ylmethylsulfanyl)-5-chloroaniline has a molecular weight of 290.78 g/mol, XLogP of 4.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-ylmethylsulfanyl)-5-chloroaniline is sourced from PubChem (CID 43251027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).