3,5-diphenylspiro[1,3,4-thiadiazole-2,9'-thioxanthene]

C26H18N2S2 — CID 44587943

IUPAC3,5-diphenylspiro[1,3,4-thiadiazole-2,9'-thioxanthene]
SMILESc1ccc(C2=NN(c3ccccc3)C3(S2)c2ccccc2Sc2ccccc23)cc1
InChIInChI=1S/C26H18N2S2/c1-3-11-19(12-4-1)25-27-28(20-13-5-2-6-14-20)26(30-25)21-15-7-9-17-23(21)29-24-18-10-8-16-22(24)26/h1-18H
InChIKeyMLIYHUVECMELOI-UHFFFAOYSA-N
MW422.58 g/mol
LogP6.97
Rot. Bonds2

About 3,5-diphenylspiro[1,3,4-thiadiazole-2,9'-thioxanthene]

3,5-diphenylspiro[1,3,4-thiadiazole-2,9'-thioxanthene] (PubChem CID 44587943) has the molecular formula C26H18N2S2 and a molecular weight of 422.58 g/mol. Its IUPAC name is 3,5-diphenylspiro[1,3,4-thiadiazole-2,9'-thioxanthene].

Molecular Properties

Compound Name3,5-diphenylspiro[1,3,4-thiadiazole-2,9'-thioxanthene]
PubChem CID44587943
Molecular FormulaC26H18N2S2
Molecular Weight422.58 g/mol
Exact Mass422.09
IUPAC Name3,5-diphenylspiro[1,3,4-thiadiazole-2,9'-thioxanthene]
SMILESc1ccc(C2=NN(c3ccccc3)C3(S2)c2ccccc2Sc2ccccc23)cc1
InChIInChI=1S/C26H18N2S2/c1-3-11-19(12-4-1)25-27-28(20-13-5-2-6-14-20)26(30-25)21-15-7-9-17-23(21)29-24-18-10-8-16-22(24)26/h1-18H
InChIKeyMLIYHUVECMELOI-UHFFFAOYSA-N
XLogP6.97
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.58
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,5-diphenylspiro[1,3,4-thiadiazole-2,9'-thioxanthene]?
The IUPAC name of 3,5-diphenylspiro[1,3,4-thiadiazole-2,9'-thioxanthene] (CID 44587943) is 3,5-diphenylspiro[1,3,4-thiadiazole-2,9'-thioxanthene].
What is the SMILES notation for 3,5-diphenylspiro[1,3,4-thiadiazole-2,9'-thioxanthene]?
The canonical SMILES for 3,5-diphenylspiro[1,3,4-thiadiazole-2,9'-thioxanthene] is c1ccc(C2=NN(c3ccccc3)C3(S2)c2ccccc2Sc2ccccc23)cc1.
What is the InChIKey of 3,5-diphenylspiro[1,3,4-thiadiazole-2,9'-thioxanthene]?
The InChIKey is MLIYHUVECMELOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18N2S2/c1-3-11-19(12-4-1)25-27-28(20-13-5-2-6-14-20)26(30-25)21-15-7-9-17-23(21)29-24-18-10-8-16-22(24)26/h1-18H.
What are the key properties of 3,5-diphenylspiro[1,3,4-thiadiazole-2,9'-thioxanthene]?
3,5-diphenylspiro[1,3,4-thiadiazole-2,9'-thioxanthene] has a molecular weight of 422.58 g/mol, XLogP of 6.97, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diphenylspiro[1,3,4-thiadiazole-2,9'-thioxanthene] is sourced from PubChem (CID 44587943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).