2-[(2,5-dichlorophenyl)methylsulfinyl]-1,3-benzoxazol-5-amine

C14H10Cl2N2O2S — CID 65321598

IUPAC2-[(2,5-dichlorophenyl)methylsulfinyl]-1,3-benzoxazol-5-amine
SMILESNc1ccc2oc(S(=O)Cc3cc(Cl)ccc3Cl)nc2c1
InChIInChI=1S/C14H10Cl2N2O2S/c15-9-1-3-11(16)8(5-9)7-21(19)14-18-12-6-10(17)2-4-13(12)20-14/h1-6H,7,17H2
InChIKeyQQMYCFDIQSAMQH-UHFFFAOYSA-N
MW341.22 g/mol
LogP4.02
Rot. Bonds3

About 2-[(2,5-dichlorophenyl)methylsulfinyl]-1,3-benzoxazol-5-amine

2-[(2,5-dichlorophenyl)methylsulfinyl]-1,3-benzoxazol-5-amine (PubChem CID 65321598) has the molecular formula C14H10Cl2N2O2S and a molecular weight of 341.22 g/mol. Its IUPAC name is 2-[(2,5-dichlorophenyl)methylsulfinyl]-1,3-benzoxazol-5-amine.

Molecular Properties

Compound Name2-[(2,5-dichlorophenyl)methylsulfinyl]-1,3-benzoxazol-5-amine
PubChem CID65321598
Molecular FormulaC14H10Cl2N2O2S
Molecular Weight341.22 g/mol
Exact Mass339.98
IUPAC Name2-[(2,5-dichlorophenyl)methylsulfinyl]-1,3-benzoxazol-5-amine
SMILESNc1ccc2oc(S(=O)Cc3cc(Cl)ccc3Cl)nc2c1
InChIInChI=1S/C14H10Cl2N2O2S/c15-9-1-3-11(16)8(5-9)7-21(19)14-18-12-6-10(17)2-4-13(12)20-14/h1-6H,7,17H2
InChIKeyQQMYCFDIQSAMQH-UHFFFAOYSA-N
XLogP4.02
TPSA69.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.22
LogP ≤ 54.02
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-[(2-chloro-5-fluorophenyl)methylsulfinyl]-1,3-benzoxazol-6-amine
CID 102619649
2-[(2-chloro-6-fluorophenyl)methylsulfinyl]-1,3-benzoxazol-5-amine
CID 61496646
2-[(2-chlorophenyl)methylsulfinyl]-1,3-benzoxazol-6-amine
CID 61367490
2-[(4-fluoro-2-methylphenyl)methylsulfinyl]-1,3-benzoxazol-5-amine
CID 114348621
2-[(4-methoxyphenyl)methylsulfinyl]-1,3-benzoxazol-5-amine
CID 61368276
2-[(2-chloro-3-fluorophenyl)methylsulfinyl]-1,3-benzoxazol-6-amine
CID 115984133
2-(2,2-difluoroethylsulfinyl)-1,3-benzoxazol-5-amine
CID 61367140
2-[(3-fluorophenyl)methylsulfinyl]-1,3-benzoxazol-5-amine
CID 61367513
2-[(6-methoxy-2-pyridinyl)methylsulfinyl]-1,3-benzoxazol-5-amine
CID 63984156
5,6-dichloro-2-[(4-chlorophenyl)methylsulfinyl]-1,3-benzoxazole
CID 165390740
4-chloro-3-[(5-chloro-2-fluorophenyl)methylsulfinyl]aniline
CID 103051963
2-[(5-chloro-2-fluorophenyl)methylsulfanyl]-1,3-benzoxazol-5-amine
CID 103049426

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dichlorophenyl)methylsulfinyl]-1,3-benzoxazol-5-amine?
The IUPAC name of 2-[(2,5-dichlorophenyl)methylsulfinyl]-1,3-benzoxazol-5-amine (CID 65321598) is 2-[(2,5-dichlorophenyl)methylsulfinyl]-1,3-benzoxazol-5-amine.
What is the SMILES notation for 2-[(2,5-dichlorophenyl)methylsulfinyl]-1,3-benzoxazol-5-amine?
The canonical SMILES for 2-[(2,5-dichlorophenyl)methylsulfinyl]-1,3-benzoxazol-5-amine is Nc1ccc2oc(S(=O)Cc3cc(Cl)ccc3Cl)nc2c1.
What is the InChIKey of 2-[(2,5-dichlorophenyl)methylsulfinyl]-1,3-benzoxazol-5-amine?
The InChIKey is QQMYCFDIQSAMQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl2N2O2S/c15-9-1-3-11(16)8(5-9)7-21(19)14-18-12-6-10(17)2-4-13(12)20-14/h1-6H,7,17H2.
What are the key properties of 2-[(2,5-dichlorophenyl)methylsulfinyl]-1,3-benzoxazol-5-amine?
2-[(2,5-dichlorophenyl)methylsulfinyl]-1,3-benzoxazol-5-amine has a molecular weight of 341.22 g/mol, XLogP of 4.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dichlorophenyl)methylsulfinyl]-1,3-benzoxazol-5-amine is sourced from PubChem (CID 65321598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).