N-(1,3-benzoxazol-2-ylmethyl)-2-phenylsulfanylaniline

C20H16N2OS — CID 24674333

IUPACN-(1,3-benzoxazol-2-ylmethyl)-2-phenylsulfanylaniline
SMILESc1ccc(Sc2ccccc2NCc2nc3ccccc3o2)cc1
InChIInChI=1S/C20H16N2OS/c1-2-8-15(9-3-1)24-19-13-7-5-11-17(19)21-14-20-22-16-10-4-6-12-18(16)23-20/h1-13,21H,14H2
InChIKeySWGXUSVXMWEOAG-UHFFFAOYSA-N
MW332.43 g/mol
LogP5.59
Rot. Bonds5

About N-(1,3-benzoxazol-2-ylmethyl)-2-phenylsulfanylaniline

N-(1,3-benzoxazol-2-ylmethyl)-2-phenylsulfanylaniline (PubChem CID 24674333) has the molecular formula C20H16N2OS and a molecular weight of 332.43 g/mol. Its IUPAC name is N-(1,3-benzoxazol-2-ylmethyl)-2-phenylsulfanylaniline.

Molecular Properties

Compound NameN-(1,3-benzoxazol-2-ylmethyl)-2-phenylsulfanylaniline
PubChem CID24674333
Molecular FormulaC20H16N2OS
Molecular Weight332.43 g/mol
Exact Mass332.10
IUPAC NameN-(1,3-benzoxazol-2-ylmethyl)-2-phenylsulfanylaniline
SMILESc1ccc(Sc2ccccc2NCc2nc3ccccc3o2)cc1
InChIInChI=1S/C20H16N2OS/c1-2-8-15(9-3-1)24-19-13-7-5-11-17(19)21-14-20-22-16-10-4-6-12-18(16)23-20/h1-13,21H,14H2
InChIKeySWGXUSVXMWEOAG-UHFFFAOYSA-N
XLogP5.59
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.43
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzoxazol-2-ylmethyl)-2-phenylsulfanylaniline?
The IUPAC name of N-(1,3-benzoxazol-2-ylmethyl)-2-phenylsulfanylaniline (CID 24674333) is N-(1,3-benzoxazol-2-ylmethyl)-2-phenylsulfanylaniline.
What is the SMILES notation for N-(1,3-benzoxazol-2-ylmethyl)-2-phenylsulfanylaniline?
The canonical SMILES for N-(1,3-benzoxazol-2-ylmethyl)-2-phenylsulfanylaniline is c1ccc(Sc2ccccc2NCc2nc3ccccc3o2)cc1.
What is the InChIKey of N-(1,3-benzoxazol-2-ylmethyl)-2-phenylsulfanylaniline?
The InChIKey is SWGXUSVXMWEOAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2OS/c1-2-8-15(9-3-1)24-19-13-7-5-11-17(19)21-14-20-22-16-10-4-6-12-18(16)23-20/h1-13,21H,14H2.
What are the key properties of N-(1,3-benzoxazol-2-ylmethyl)-2-phenylsulfanylaniline?
N-(1,3-benzoxazol-2-ylmethyl)-2-phenylsulfanylaniline has a molecular weight of 332.43 g/mol, XLogP of 5.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzoxazol-2-ylmethyl)-2-phenylsulfanylaniline is sourced from PubChem (CID 24674333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).