6-[(3,4-dichlorophenoxy)methyl]-5-methyl-N-methylsulfanyl-1,2-benzoxazol-3-amine

C16H14Cl2N2O2S — CID 135244201

IUPAC6-[(3,4-dichlorophenoxy)methyl]-5-methyl-N-methylsulfanyl-1,2-benzoxazol-3-amine
SMILESCSNc1noc2cc(COc3ccc(Cl)c(Cl)c3)c(C)cc12
InChIInChI=1S/C16H14Cl2N2O2S/c1-9-5-12-15(22-19-16(12)20-23-2)6-10(9)8-21-11-3-4-13(17)14(18)7-11/h3-7H,8H2,1-2H3,(H,19,20)
InChIKeyXMSBPHCMXOMNGW-UHFFFAOYSA-N
MW369.27 g/mol
LogP5.71
Rot. Bonds5

About 6-[(3,4-dichlorophenoxy)methyl]-5-methyl-N-methylsulfanyl-1,2-benzoxazol-3-amine

6-[(3,4-dichlorophenoxy)methyl]-5-methyl-N-methylsulfanyl-1,2-benzoxazol-3-amine (PubChem CID 135244201) has the molecular formula C16H14Cl2N2O2S and a molecular weight of 369.27 g/mol. Its IUPAC name is 6-[(3,4-dichlorophenoxy)methyl]-5-methyl-N-methylsulfanyl-1,2-benzoxazol-3-amine.

Molecular Properties

Compound Name6-[(3,4-dichlorophenoxy)methyl]-5-methyl-N-methylsulfanyl-1,2-benzoxazol-3-amine
PubChem CID135244201
Molecular FormulaC16H14Cl2N2O2S
Molecular Weight369.27 g/mol
Exact Mass368.02
IUPAC Name6-[(3,4-dichlorophenoxy)methyl]-5-methyl-N-methylsulfanyl-1,2-benzoxazol-3-amine
SMILESCSNc1noc2cc(COc3ccc(Cl)c(Cl)c3)c(C)cc12
InChIInChI=1S/C16H14Cl2N2O2S/c1-9-5-12-15(22-19-16(12)20-23-2)6-10(9)8-21-11-3-4-13(17)14(18)7-11/h3-7H,8H2,1-2H3,(H,19,20)
InChIKeyXMSBPHCMXOMNGW-UHFFFAOYSA-N
XLogP5.71
TPSA47.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.27
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(3,4-dichlorophenoxy)methyl]-5-methyl-N-methylsulfanyl-1,2-benzoxazol-3-amine?
The IUPAC name of 6-[(3,4-dichlorophenoxy)methyl]-5-methyl-N-methylsulfanyl-1,2-benzoxazol-3-amine (CID 135244201) is 6-[(3,4-dichlorophenoxy)methyl]-5-methyl-N-methylsulfanyl-1,2-benzoxazol-3-amine.
What is the SMILES notation for 6-[(3,4-dichlorophenoxy)methyl]-5-methyl-N-methylsulfanyl-1,2-benzoxazol-3-amine?
The canonical SMILES for 6-[(3,4-dichlorophenoxy)methyl]-5-methyl-N-methylsulfanyl-1,2-benzoxazol-3-amine is CSNc1noc2cc(COc3ccc(Cl)c(Cl)c3)c(C)cc12.
What is the InChIKey of 6-[(3,4-dichlorophenoxy)methyl]-5-methyl-N-methylsulfanyl-1,2-benzoxazol-3-amine?
The InChIKey is XMSBPHCMXOMNGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2N2O2S/c1-9-5-12-15(22-19-16(12)20-23-2)6-10(9)8-21-11-3-4-13(17)14(18)7-11/h3-7H,8H2,1-2H3,(H,19,20).
What are the key properties of 6-[(3,4-dichlorophenoxy)methyl]-5-methyl-N-methylsulfanyl-1,2-benzoxazol-3-amine?
6-[(3,4-dichlorophenoxy)methyl]-5-methyl-N-methylsulfanyl-1,2-benzoxazol-3-amine has a molecular weight of 369.27 g/mol, XLogP of 5.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3,4-dichlorophenoxy)methyl]-5-methyl-N-methylsulfanyl-1,2-benzoxazol-3-amine is sourced from PubChem (CID 135244201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).