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

C14H11ClN2OS — CID 79583234

IUPAC2-(1,3-benzoxazol-2-ylsulfanylmethyl)-4-chloroaniline
SMILESNc1ccc(Cl)cc1CSc1nc2ccccc2o1
InChIInChI=1S/C14H11ClN2OS/c15-10-5-6-11(16)9(7-10)8-19-14-17-12-3-1-2-4-13(12)18-14/h1-7H,8,16H2
InChIKeyOZQJTUCWSQILFD-UHFFFAOYSA-N
MW290.78 g/mol
LogP4.36
Rot. Bonds3

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

2-(1,3-benzoxazol-2-ylsulfanylmethyl)-4-chloroaniline (PubChem CID 79583234) has the molecular formula C14H11ClN2OS and a molecular weight of 290.78 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylsulfanylmethyl)-4-chloroaniline.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-ylsulfanylmethyl)-4-chloroaniline
PubChem CID79583234
Molecular FormulaC14H11ClN2OS
Molecular Weight290.78 g/mol
Exact Mass290.03
IUPAC Name2-(1,3-benzoxazol-2-ylsulfanylmethyl)-4-chloroaniline
SMILESNc1ccc(Cl)cc1CSc1nc2ccccc2o1
InChIInChI=1S/C14H11ClN2OS/c15-10-5-6-11(16)9(7-10)8-19-14-17-12-3-1-2-4-13(12)18-14/h1-7H,8,16H2
InChIKeyOZQJTUCWSQILFD-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'}

Analyze 2-(1,3-benzoxazol-2-ylsulfanylmethyl)-4-chloroaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(5-chloro-2-fluorophenyl)methylsulfanyl]-1,3-benzoxazol-5-amine
CID 103049426
3-(1,3-benzoxazol-2-ylsulfanylmethyl)-2-fluoroaniline
CID 107349771
2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-1,3-benzoxazole
CID 851419
2-(1H-benzimidazol-2-ylsulfanylmethyl)-4-chloroaniline
CID 14064658
2-(1,3-benzoxazol-2-ylmethylsulfanyl)-5-chloroaniline
CID 43251027
2-[(2,5-dimethylphenyl)methylsulfanyl]-1,3-benzoxazole
CID 4073218
4-chloro-2-(1,3-oxazol-2-ylsulfanylmethyl)aniline
CID 106921858
4-(1,3-benzoxazol-2-ylsulfanylmethyl)pyridin-2-amine
CID 62467489
3-(1,3-benzoxazol-2-ylsulfanylmethyl)-1H-pyrrole-2,5-diol
CID 54302392
3-(1,3-benzoxazol-2-ylsulfanylmethyl)-4-ethoxyaniline
CID 43260334
2-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1,3-benzoxazole
CID 33275835
2-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1,3-benzoxazole
CID 39411765

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanylmethyl)-4-chloroaniline?
The IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanylmethyl)-4-chloroaniline (CID 79583234) is 2-(1,3-benzoxazol-2-ylsulfanylmethyl)-4-chloroaniline.
What is the SMILES notation for 2-(1,3-benzoxazol-2-ylsulfanylmethyl)-4-chloroaniline?
The canonical SMILES for 2-(1,3-benzoxazol-2-ylsulfanylmethyl)-4-chloroaniline is Nc1ccc(Cl)cc1CSc1nc2ccccc2o1.
What is the InChIKey of 2-(1,3-benzoxazol-2-ylsulfanylmethyl)-4-chloroaniline?
The InChIKey is OZQJTUCWSQILFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN2OS/c15-10-5-6-11(16)9(7-10)8-19-14-17-12-3-1-2-4-13(12)18-14/h1-7H,8,16H2.
What are the key properties of 2-(1,3-benzoxazol-2-ylsulfanylmethyl)-4-chloroaniline?
2-(1,3-benzoxazol-2-ylsulfanylmethyl)-4-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-ylsulfanylmethyl)-4-chloroaniline is sourced from PubChem (CID 79583234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).