S-(1,3,4-thiadiazol-2-yl) 5-(4-bromophenyl)furan-2-carbothioate

C13H7BrN2O2S2 — CID 164622145

IUPACS-(1,3,4-thiadiazol-2-yl) 5-(4-bromophenyl)furan-2-carbothioate
SMILESO=C(Sc1nncs1)c1ccc(-c2ccc(Br)cc2)o1
InChIInChI=1S/C13H7BrN2O2S2/c14-9-3-1-8(2-4-9)10-5-6-11(18-10)12(17)20-13-16-15-7-19-13/h1-7H
InChIKeyHBVRTQPHOLJVAE-UHFFFAOYSA-N
MW367.25 g/mol
LogP4.49
Rot. Bonds3

About S-(1,3,4-thiadiazol-2-yl) 5-(4-bromophenyl)furan-2-carbothioate

S-(1,3,4-thiadiazol-2-yl) 5-(4-bromophenyl)furan-2-carbothioate (PubChem CID 164622145) has the molecular formula C13H7BrN2O2S2 and a molecular weight of 367.25 g/mol. Its IUPAC name is S-(1,3,4-thiadiazol-2-yl) 5-(4-bromophenyl)furan-2-carbothioate.

Molecular Properties

Compound NameS-(1,3,4-thiadiazol-2-yl) 5-(4-bromophenyl)furan-2-carbothioate
PubChem CID164622145
Molecular FormulaC13H7BrN2O2S2
Molecular Weight367.25 g/mol
Exact Mass365.91
IUPAC NameS-(1,3,4-thiadiazol-2-yl) 5-(4-bromophenyl)furan-2-carbothioate
SMILESO=C(Sc1nncs1)c1ccc(-c2ccc(Br)cc2)o1
InChIInChI=1S/C13H7BrN2O2S2/c14-9-3-1-8(2-4-9)10-5-6-11(18-10)12(17)20-13-16-15-7-19-13/h1-7H
InChIKeyHBVRTQPHOLJVAE-UHFFFAOYSA-N
XLogP4.49
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.25
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-(1,3,4-thiadiazol-2-yl) 5-(4-bromophenyl)furan-2-carbothioate?
The IUPAC name of S-(1,3,4-thiadiazol-2-yl) 5-(4-bromophenyl)furan-2-carbothioate (CID 164622145) is S-(1,3,4-thiadiazol-2-yl) 5-(4-bromophenyl)furan-2-carbothioate.
What is the SMILES notation for S-(1,3,4-thiadiazol-2-yl) 5-(4-bromophenyl)furan-2-carbothioate?
The canonical SMILES for S-(1,3,4-thiadiazol-2-yl) 5-(4-bromophenyl)furan-2-carbothioate is O=C(Sc1nncs1)c1ccc(-c2ccc(Br)cc2)o1.
What is the InChIKey of S-(1,3,4-thiadiazol-2-yl) 5-(4-bromophenyl)furan-2-carbothioate?
The InChIKey is HBVRTQPHOLJVAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrN2O2S2/c14-9-3-1-8(2-4-9)10-5-6-11(18-10)12(17)20-13-16-15-7-19-13/h1-7H.
What are the key properties of S-(1,3,4-thiadiazol-2-yl) 5-(4-bromophenyl)furan-2-carbothioate?
S-(1,3,4-thiadiazol-2-yl) 5-(4-bromophenyl)furan-2-carbothioate has a molecular weight of 367.25 g/mol, XLogP of 4.49, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-(1,3,4-thiadiazol-2-yl) 5-(4-bromophenyl)furan-2-carbothioate is sourced from PubChem (CID 164622145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).