2-benzhydryl-6-thiophen-2-ylimidazo[2,1-b][1,3,4]thiadiazole

C21H15N3S2 — CID 5039838

IUPAC2-benzhydryl-6-thiophen-2-ylimidazo[2,1-b][1,3,4]thiadiazole
SMILESc1ccc(C(c2ccccc2)c2nn3cc(-c4cccs4)nc3s2)cc1
InChIInChI=1S/C21H15N3S2/c1-3-8-15(9-4-1)19(16-10-5-2-6-11-16)20-23-24-14-17(22-21(24)26-20)18-12-7-13-25-18/h1-14,19H
InChIKeySNLNGCYMMAARTA-UHFFFAOYSA-N
MW373.51 g/mol
LogP5.70
Rot. Bonds4

About 2-benzhydryl-6-thiophen-2-ylimidazo[2,1-b][1,3,4]thiadiazole

2-benzhydryl-6-thiophen-2-ylimidazo[2,1-b][1,3,4]thiadiazole (PubChem CID 5039838) has the molecular formula C21H15N3S2 and a molecular weight of 373.51 g/mol. Its IUPAC name is 2-benzhydryl-6-thiophen-2-ylimidazo[2,1-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name2-benzhydryl-6-thiophen-2-ylimidazo[2,1-b][1,3,4]thiadiazole
PubChem CID5039838
Molecular FormulaC21H15N3S2
Molecular Weight373.51 g/mol
Exact Mass373.07
IUPAC Name2-benzhydryl-6-thiophen-2-ylimidazo[2,1-b][1,3,4]thiadiazole
SMILESc1ccc(C(c2ccccc2)c2nn3cc(-c4cccs4)nc3s2)cc1
InChIInChI=1S/C21H15N3S2/c1-3-8-15(9-4-1)19(16-10-5-2-6-11-16)20-23-24-14-17(22-21(24)26-20)18-12-7-13-25-18/h1-14,19H
InChIKeySNLNGCYMMAARTA-UHFFFAOYSA-N
XLogP5.70
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.51
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-benzhydryl-6-thiophen-2-ylimidazo[2,1-b][1,3,4]thiadiazole?
The IUPAC name of 2-benzhydryl-6-thiophen-2-ylimidazo[2,1-b][1,3,4]thiadiazole (CID 5039838) is 2-benzhydryl-6-thiophen-2-ylimidazo[2,1-b][1,3,4]thiadiazole.
What is the SMILES notation for 2-benzhydryl-6-thiophen-2-ylimidazo[2,1-b][1,3,4]thiadiazole?
The canonical SMILES for 2-benzhydryl-6-thiophen-2-ylimidazo[2,1-b][1,3,4]thiadiazole is c1ccc(C(c2ccccc2)c2nn3cc(-c4cccs4)nc3s2)cc1.
What is the InChIKey of 2-benzhydryl-6-thiophen-2-ylimidazo[2,1-b][1,3,4]thiadiazole?
The InChIKey is SNLNGCYMMAARTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3S2/c1-3-8-15(9-4-1)19(16-10-5-2-6-11-16)20-23-24-14-17(22-21(24)26-20)18-12-7-13-25-18/h1-14,19H.
What are the key properties of 2-benzhydryl-6-thiophen-2-ylimidazo[2,1-b][1,3,4]thiadiazole?
2-benzhydryl-6-thiophen-2-ylimidazo[2,1-b][1,3,4]thiadiazole has a molecular weight of 373.51 g/mol, XLogP of 5.70, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzhydryl-6-thiophen-2-ylimidazo[2,1-b][1,3,4]thiadiazole is sourced from PubChem (CID 5039838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).