2-[(1-benzylindol-3-yl)sulfanyl-difluoromethyl]-1,3-benzoxazole

C23H16F2N2OS — CID 15535640

IUPAC2-[(1-benzylindol-3-yl)sulfanyl-difluoromethyl]-1,3-benzoxazole
SMILESFC(F)(Sc1cn(Cc2ccccc2)c2ccccc12)c1nc2ccccc2o1
InChIInChI=1S/C23H16F2N2OS/c24-23(25,22-26-18-11-5-7-13-20(18)28-22)29-21-15-27(14-16-8-2-1-3-9-16)19-12-6-4-10-17(19)21/h1-13,15H,14H2
InChIKeySIERAXKXLWDDGN-UHFFFAOYSA-N
MW406.46 g/mol
LogP6.67
Rot. Bonds5

About 2-[(1-benzylindol-3-yl)sulfanyl-difluoromethyl]-1,3-benzoxazole

2-[(1-benzylindol-3-yl)sulfanyl-difluoromethyl]-1,3-benzoxazole (PubChem CID 15535640) has the molecular formula C23H16F2N2OS and a molecular weight of 406.46 g/mol. Its IUPAC name is 2-[(1-benzylindol-3-yl)sulfanyl-difluoromethyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[(1-benzylindol-3-yl)sulfanyl-difluoromethyl]-1,3-benzoxazole
PubChem CID15535640
Molecular FormulaC23H16F2N2OS
Molecular Weight406.46 g/mol
Exact Mass406.10
IUPAC Name2-[(1-benzylindol-3-yl)sulfanyl-difluoromethyl]-1,3-benzoxazole
SMILESFC(F)(Sc1cn(Cc2ccccc2)c2ccccc12)c1nc2ccccc2o1
InChIInChI=1S/C23H16F2N2OS/c24-23(25,22-26-18-11-5-7-13-20(18)28-22)29-21-15-27(14-16-8-2-1-3-9-16)19-12-6-4-10-17(19)21/h1-13,15H,14H2
InChIKeySIERAXKXLWDDGN-UHFFFAOYSA-N
XLogP6.67
TPSA30.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.46
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(E,3Z)-3-(3,5-dimethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-3-methyl-1,3-benzoxazol-3-ium chloride
CID 90666937
2-Benzyl-5-(1-methylindol-5-yl)-1,3-benzoxazole
CID 90668306
2-[Difluoro(2-pyridylsulfanyl)methyl]-1,3-benzoxazole
CID 391716
2,6-difluoro-N-(2-{3-[({[(furan-2-yl)methyl]carbamoyl}methyl)sulfanyl]-1H-indol-1-yl}ethyl)benzamide
CID 4055816
2-[1-[(4-fluorophenyl)methyl]indol-3-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide
CID 4424769
2-[[(3S,4R)-4-fluoro-1-[(1-methylindol-3-yl)methyl]pyrrolidin-3-yl]oxymethyl]-1,3-benzoxazole
CID 75410510
2-[(E,3Z)-3-(3-ethyl-5-fluoro-1,3-benzothiazol-2-ylidene)prop-1-enyl]-3-methyl-1,3-benzoxazol-3-ium chloride
CID 90666959
4-[1,3-benzoxazol-2-yl(difluoro)methyl]sulfanyl-N,N-dimethylnaphthalen-1-amine
CID 11440128
7-Fluoro-2-(1-methylindol-3-yl)-1,3-benzoxazole
CID 123167762
2-[(e)-2-(Benzoxazol-2-yl)ethenyl]-9-ethyl-7-[(e)-2-(4-fluorophenyl)ethenyl]-9h-carbazole
CID 129745193
3-[3-[(E)-2-(1,3-benzoxazol-2-yl)ethenyl]carbazol-9-yl]-N,N-dimethylpropan-1-amine
CID 172459477
2-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]-1,3-benzoxazole
CID 172464125

Frequently Asked Questions

What is the IUPAC name of 2-[(1-benzylindol-3-yl)sulfanyl-difluoromethyl]-1,3-benzoxazole?
The IUPAC name of 2-[(1-benzylindol-3-yl)sulfanyl-difluoromethyl]-1,3-benzoxazole (CID 15535640) is 2-[(1-benzylindol-3-yl)sulfanyl-difluoromethyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[(1-benzylindol-3-yl)sulfanyl-difluoromethyl]-1,3-benzoxazole?
The canonical SMILES for 2-[(1-benzylindol-3-yl)sulfanyl-difluoromethyl]-1,3-benzoxazole is FC(F)(Sc1cn(Cc2ccccc2)c2ccccc12)c1nc2ccccc2o1.
What is the InChIKey of 2-[(1-benzylindol-3-yl)sulfanyl-difluoromethyl]-1,3-benzoxazole?
The InChIKey is SIERAXKXLWDDGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F2N2OS/c24-23(25,22-26-18-11-5-7-13-20(18)28-22)29-21-15-27(14-16-8-2-1-3-9-16)19-12-6-4-10-17(19)21/h1-13,15H,14H2.
What are the key properties of 2-[(1-benzylindol-3-yl)sulfanyl-difluoromethyl]-1,3-benzoxazole?
2-[(1-benzylindol-3-yl)sulfanyl-difluoromethyl]-1,3-benzoxazole has a molecular weight of 406.46 g/mol, XLogP of 6.67, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-benzylindol-3-yl)sulfanyl-difluoromethyl]-1,3-benzoxazole is sourced from PubChem (CID 15535640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).