2-[(E)-2-(3-phenylsulfanyl-1H-indol-2-yl)ethenyl]-1,3-benzoxazole

C23H16N2OS — CID 22401491

IUPAC2-[(E)-2-(3-phenylsulfanyl-1H-indol-2-yl)ethenyl]-1,3-benzoxazole
SMILESC(=C/c1[nH]c2ccccc2c1Sc1ccccc1)\c1nc2ccccc2o1
InChIInChI=1S/C23H16N2OS/c1-2-8-16(9-3-1)27-23-17-10-4-5-11-18(17)24-20(23)14-15-22-25-19-12-6-7-13-21(19)26-22/h1-15,24H/b15-14+
InChIKeyDZQSKXVGGYBKGO-CCEZHUSRSA-N
MW368.46 g/mol
LogP6.63
Rot. Bonds4

About 2-[(E)-2-(3-phenylsulfanyl-1H-indol-2-yl)ethenyl]-1,3-benzoxazole

2-[(E)-2-(3-phenylsulfanyl-1H-indol-2-yl)ethenyl]-1,3-benzoxazole (PubChem CID 22401491) has the molecular formula C23H16N2OS and a molecular weight of 368.46 g/mol. Its IUPAC name is 2-[(E)-2-(3-phenylsulfanyl-1H-indol-2-yl)ethenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[(E)-2-(3-phenylsulfanyl-1H-indol-2-yl)ethenyl]-1,3-benzoxazole
PubChem CID22401491
Molecular FormulaC23H16N2OS
Molecular Weight368.46 g/mol
Exact Mass368.10
IUPAC Name2-[(E)-2-(3-phenylsulfanyl-1H-indol-2-yl)ethenyl]-1,3-benzoxazole
SMILESC(=C/c1[nH]c2ccccc2c1Sc1ccccc1)\c1nc2ccccc2o1
InChIInChI=1S/C23H16N2OS/c1-2-8-16(9-3-1)27-23-17-10-4-5-11-18(17)24-20(23)14-15-22-25-19-12-6-7-13-21(19)26-22/h1-15,24H/b15-14+
InChIKeyDZQSKXVGGYBKGO-CCEZHUSRSA-N
XLogP6.63
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.46
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(3-phenylsulfanyl-1H-indol-2-yl)ethenyl]-1,3-benzoxazole?
The IUPAC name of 2-[(E)-2-(3-phenylsulfanyl-1H-indol-2-yl)ethenyl]-1,3-benzoxazole (CID 22401491) is 2-[(E)-2-(3-phenylsulfanyl-1H-indol-2-yl)ethenyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[(E)-2-(3-phenylsulfanyl-1H-indol-2-yl)ethenyl]-1,3-benzoxazole?
The canonical SMILES for 2-[(E)-2-(3-phenylsulfanyl-1H-indol-2-yl)ethenyl]-1,3-benzoxazole is C(=C/c1[nH]c2ccccc2c1Sc1ccccc1)\c1nc2ccccc2o1.
What is the InChIKey of 2-[(E)-2-(3-phenylsulfanyl-1H-indol-2-yl)ethenyl]-1,3-benzoxazole?
The InChIKey is DZQSKXVGGYBKGO-CCEZHUSRSA-N. The full InChI is InChI=1S/C23H16N2OS/c1-2-8-16(9-3-1)27-23-17-10-4-5-11-18(17)24-20(23)14-15-22-25-19-12-6-7-13-21(19)26-22/h1-15,24H/b15-14+.
What are the key properties of 2-[(E)-2-(3-phenylsulfanyl-1H-indol-2-yl)ethenyl]-1,3-benzoxazole?
2-[(E)-2-(3-phenylsulfanyl-1H-indol-2-yl)ethenyl]-1,3-benzoxazole has a molecular weight of 368.46 g/mol, XLogP of 6.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(3-phenylsulfanyl-1H-indol-2-yl)ethenyl]-1,3-benzoxazole is sourced from PubChem (CID 22401491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).