2-(1,3-benzoxazol-2-ylmethyl)isoindole-1,3-dithione

C16H10N2OS2 — CID 102524600

IUPAC2-(1,3-benzoxazol-2-ylmethyl)isoindole-1,3-dithione
SMILESS=C1c2ccccc2C(=S)N1Cc1nc2ccccc2o1
InChIInChI=1S/C16H10N2OS2/c20-15-10-5-1-2-6-11(10)16(21)18(15)9-14-17-12-7-3-4-8-13(12)19-14/h1-8H,9H2
InChIKeyNQHPIGNCHUBZHP-UHFFFAOYSA-N
MW310.40 g/mol
LogP3.69
Rot. Bonds2

About 2-(1,3-benzoxazol-2-ylmethyl)isoindole-1,3-dithione

2-(1,3-benzoxazol-2-ylmethyl)isoindole-1,3-dithione (PubChem CID 102524600) has the molecular formula C16H10N2OS2 and a molecular weight of 310.40 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylmethyl)isoindole-1,3-dithione.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-ylmethyl)isoindole-1,3-dithione
PubChem CID102524600
Molecular FormulaC16H10N2OS2
Molecular Weight310.40 g/mol
Exact Mass310.02
IUPAC Name2-(1,3-benzoxazol-2-ylmethyl)isoindole-1,3-dithione
SMILESS=C1c2ccccc2C(=S)N1Cc1nc2ccccc2o1
InChIInChI=1S/C16H10N2OS2/c20-15-10-5-1-2-6-11(10)16(21)18(15)9-14-17-12-7-3-4-8-13(12)19-14/h1-8H,9H2
InChIKeyNQHPIGNCHUBZHP-UHFFFAOYSA-N
XLogP3.69
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-1,3-benzoxazole
CID 23239
1,3-benzoxazol-2-ylmethanesulfonic acid
CID 12745947
[1-(1,3-benzoxazol-2-ylmethyl)pyrrolidin-2-yl]methanol
CID 62015900
2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-1,3-benzoxazole
CID 60917403
2-[(3,5-dimethylpiperazin-1-yl)methyl]-1,3-benzoxazole
CID 63873491
2-[(2R)-2-phenylpropyl]-1,3-benzoxazole
CID 134964619
2-(2-bromo-2-phenylethyl)-1,3-benzoxazole
CID 66458807
[4-(1,3-benzoxazol-2-ylmethyl)piperazin-1-yl]-cyclopentylmethanone
CID 36880399
2-[[5-(4-propan-2-ylphenyl)tetrazol-2-yl]methyl]-1,3-benzoxazole
CID 8642994
2-pentyl-1,3-benzoxazole
CID 23425
2-but-2-enyl-1,3-benzoxazole
CID 86020978
2-(pyridin-1-ium-1-ylmethyl)-1,3-benzoxazole
CID 13398235

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-ylmethyl)isoindole-1,3-dithione?
The IUPAC name of 2-(1,3-benzoxazol-2-ylmethyl)isoindole-1,3-dithione (CID 102524600) is 2-(1,3-benzoxazol-2-ylmethyl)isoindole-1,3-dithione.
What is the SMILES notation for 2-(1,3-benzoxazol-2-ylmethyl)isoindole-1,3-dithione?
The canonical SMILES for 2-(1,3-benzoxazol-2-ylmethyl)isoindole-1,3-dithione is S=C1c2ccccc2C(=S)N1Cc1nc2ccccc2o1.
What is the InChIKey of 2-(1,3-benzoxazol-2-ylmethyl)isoindole-1,3-dithione?
The InChIKey is NQHPIGNCHUBZHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N2OS2/c20-15-10-5-1-2-6-11(10)16(21)18(15)9-14-17-12-7-3-4-8-13(12)19-14/h1-8H,9H2.
What are the key properties of 2-(1,3-benzoxazol-2-ylmethyl)isoindole-1,3-dithione?
2-(1,3-benzoxazol-2-ylmethyl)isoindole-1,3-dithione has a molecular weight of 310.40 g/mol, XLogP of 3.69, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-ylmethyl)isoindole-1,3-dithione is sourced from PubChem (CID 102524600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).