5-[[(2S)-6-bromo-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine

C17H14BrN3O2S2 — CID 40790663

IUPAC5-[[(2S)-6-bromo-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
SMILESNc1nnc(SCc2cc(Br)cc3c2O[C@@H](c2ccccc2)OC3)s1
InChIInChI=1S/C17H14BrN3O2S2/c18-13-6-11-8-22-15(10-4-2-1-3-5-10)23-14(11)12(7-13)9-24-17-21-20-16(19)25-17/h1-7,15H,8-9H2,(H2,19,20)/t15-/m0/s1
InChIKeyUBUVAWJGJCRZMX-HNNXBMFYSA-N
MW436.36 g/mol
LogP4.78
Rot. Bonds4

About 5-[[(2S)-6-bromo-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine

5-[[(2S)-6-bromo-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine (PubChem CID 40790663) has the molecular formula C17H14BrN3O2S2 and a molecular weight of 436.36 g/mol. Its IUPAC name is 5-[[(2S)-6-bromo-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[[(2S)-6-bromo-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
PubChem CID40790663
Molecular FormulaC17H14BrN3O2S2
Molecular Weight436.36 g/mol
Exact Mass434.97
IUPAC Name5-[[(2S)-6-bromo-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
SMILESNc1nnc(SCc2cc(Br)cc3c2O[C@@H](c2ccccc2)OC3)s1
InChIInChI=1S/C17H14BrN3O2S2/c18-13-6-11-8-22-15(10-4-2-1-3-5-10)23-14(11)12(7-13)9-24-17-21-20-16(19)25-17/h1-7,15H,8-9H2,(H2,19,20)/t15-/m0/s1
InChIKeyUBUVAWJGJCRZMX-HNNXBMFYSA-N
XLogP4.78
TPSA70.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.36
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[(2S)-6-bromo-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[[(2S)-6-bromo-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine (CID 40790663) is 5-[[(2S)-6-bromo-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[[(2S)-6-bromo-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[[(2S)-6-bromo-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine is Nc1nnc(SCc2cc(Br)cc3c2O[C@@H](c2ccccc2)OC3)s1.
What is the InChIKey of 5-[[(2S)-6-bromo-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is UBUVAWJGJCRZMX-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H14BrN3O2S2/c18-13-6-11-8-22-15(10-4-2-1-3-5-10)23-14(11)12(7-13)9-24-17-21-20-16(19)25-17/h1-7,15H,8-9H2,(H2,19,20)/t15-/m0/s1.
What are the key properties of 5-[[(2S)-6-bromo-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine?
5-[[(2S)-6-bromo-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 436.36 g/mol, XLogP of 4.78, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2S)-6-bromo-2-phenyl-4H-1,3-benzodioxin-8-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 40790663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).