2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-phenylphenyl)ethanone

C16H13N3OS2 — CID 602369

IUPAC2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-phenylphenyl)ethanone
SMILESNc1nnc(SCC(=O)c2ccc(-c3ccccc3)cc2)s1
InChIInChI=1S/C16H13N3OS2/c17-15-18-19-16(22-15)21-10-14(20)13-8-6-12(7-9-13)11-4-2-1-3-5-11/h1-9H,10H2,(H2,17,18)
InChIKeyKLRKJVZGVZOVTI-UHFFFAOYSA-N
MW327.43 g/mol
LogP3.76
Rot. Bonds5

About 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-phenylphenyl)ethanone

2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-phenylphenyl)ethanone (PubChem CID 602369) has the molecular formula C16H13N3OS2 and a molecular weight of 327.43 g/mol. Its IUPAC name is 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-phenylphenyl)ethanone.

Molecular Properties

Compound Name2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-phenylphenyl)ethanone
PubChem CID602369
Molecular FormulaC16H13N3OS2
Molecular Weight327.43 g/mol
Exact Mass327.05
IUPAC Name2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-phenylphenyl)ethanone
SMILESNc1nnc(SCC(=O)c2ccc(-c3ccccc3)cc2)s1
InChIInChI=1S/C16H13N3OS2/c17-15-18-19-16(22-15)21-10-14(20)13-8-6-12(7-9-13)11-4-2-1-3-5-11/h1-9H,10H2,(H2,17,18)
InChIKeyKLRKJVZGVZOVTI-UHFFFAOYSA-N
XLogP3.76
TPSA68.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(5-Amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,4-dimethylphenyl)ethanone
CID 673893
2-[(5-Amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,4,5-trimethylphenyl)ethanone
CID 2086647
2-[(5-Amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,4,6-trimethylphenyl)ethanone
CID 5185807
2-[(5-Amino-1,3,4-thiadiazol-2-yl)thio]-1-(2-naphthyl)ethanone
CID 969552
4-[(5-Amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylbutan-1-one
CID 2441871
4-[(5-Amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-fluorophenyl)butan-1-one
CID 2522294
2-[(5-Amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-methylphenyl)propan-1-one
CID 3413328
2-({5-[(2-Oxo-2-phenylethyl)sulfanyl]-1,3,4-thiadiazol-2-yl}sulfanyl)-1-phenylethan-1-one
CID 1241590
2,2'-(1,3,4-Thiadiazole-2,5-diyldisulfanediyl)bis[1-(biphenyl-4-yl)ethanone]
CID 3116869
2-(5-Amino-[1,3,4]thiadiazol-2-ylsulfanyl)-1-phenylethanone
CID 673933
2-[(5-Amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-fluorophenyl)ethanone
CID 723662
2,2-Bis[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-phenylethanone
CID 3654621

Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-phenylphenyl)ethanone?
The IUPAC name of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-phenylphenyl)ethanone (CID 602369) is 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-phenylphenyl)ethanone.
What is the SMILES notation for 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-phenylphenyl)ethanone?
The canonical SMILES for 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-phenylphenyl)ethanone is Nc1nnc(SCC(=O)c2ccc(-c3ccccc3)cc2)s1.
What is the InChIKey of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-phenylphenyl)ethanone?
The InChIKey is KLRKJVZGVZOVTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3OS2/c17-15-18-19-16(22-15)21-10-14(20)13-8-6-12(7-9-13)11-4-2-1-3-5-11/h1-9H,10H2,(H2,17,18).
What are the key properties of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-phenylphenyl)ethanone?
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-phenylphenyl)ethanone has a molecular weight of 327.43 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(4-phenylphenyl)ethanone is sourced from PubChem (CID 602369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).