2-benzylsulfanyl-5-(4-methoxyphenyl)-1,3,4-thiadiazole

C16H14N2OS2 — CID 562782

IUPAC2-benzylsulfanyl-5-(4-methoxyphenyl)-1,3,4-thiadiazole
SMILESCOc1ccc(-c2nnc(SCc3ccccc3)s2)cc1
InChIInChI=1S/C16H14N2OS2/c1-19-14-9-7-13(8-10-14)15-17-18-16(21-15)20-11-12-5-3-2-4-6-12/h2-10H,11H2,1H3
InChIKeyNWRNDWXZYXPTOM-UHFFFAOYSA-N
MW314.44 g/mol
LogP4.51
Rot. Bonds5

About 2-benzylsulfanyl-5-(4-methoxyphenyl)-1,3,4-thiadiazole

2-benzylsulfanyl-5-(4-methoxyphenyl)-1,3,4-thiadiazole (PubChem CID 562782) has the molecular formula C16H14N2OS2 and a molecular weight of 314.44 g/mol. Its IUPAC name is 2-benzylsulfanyl-5-(4-methoxyphenyl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-benzylsulfanyl-5-(4-methoxyphenyl)-1,3,4-thiadiazole
PubChem CID562782
Molecular FormulaC16H14N2OS2
Molecular Weight314.44 g/mol
Exact Mass314.05
IUPAC Name2-benzylsulfanyl-5-(4-methoxyphenyl)-1,3,4-thiadiazole
SMILESCOc1ccc(-c2nnc(SCc3ccccc3)s2)cc1
InChIInChI=1S/C16H14N2OS2/c1-19-14-9-7-13(8-10-14)15-17-18-16(21-15)20-11-12-5-3-2-4-6-12/h2-10H,11H2,1H3
InChIKeyNWRNDWXZYXPTOM-UHFFFAOYSA-N
XLogP4.51
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.44
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2-fluorophenyl)methylsulfanyl]-5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazole
CID 1273457
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-methoxyphenyl)sulfanylacetamide
CID 30996869
2-[[4-(3-chlorophenyl)phenyl]methylsulfanyl]-5-phenyl-1,3,4-thiadiazole
CID 175031575
2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzonitrile
CID 9070503
2-benzhydryl-5-(4-methoxyphenyl)-1,3,4-thiadiazole
CID 51370258
2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,5-dimethoxyphenyl)ethanone
CID 4644584
2-[(2-chlorophenyl)methylsulfanyl]-5-phenyl-1,3,4-thiadiazole
CID 19205052
2-benzylsulfanyl-5-pyrazin-2-yl-1,3,4-thiadiazole
CID 2746820
2-[(2-methoxy-5-methylphenyl)methylsulfanyl]-5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazole
CID 7629636
(2R)-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 7557383
(2S)-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 7557382
5-[(4-fluorophenyl)methylsulfanyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazol-2-amine
CID 4809692

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-5-(4-methoxyphenyl)-1,3,4-thiadiazole?
The IUPAC name of 2-benzylsulfanyl-5-(4-methoxyphenyl)-1,3,4-thiadiazole (CID 562782) is 2-benzylsulfanyl-5-(4-methoxyphenyl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-benzylsulfanyl-5-(4-methoxyphenyl)-1,3,4-thiadiazole?
The canonical SMILES for 2-benzylsulfanyl-5-(4-methoxyphenyl)-1,3,4-thiadiazole is COc1ccc(-c2nnc(SCc3ccccc3)s2)cc1.
What is the InChIKey of 2-benzylsulfanyl-5-(4-methoxyphenyl)-1,3,4-thiadiazole?
The InChIKey is NWRNDWXZYXPTOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2OS2/c1-19-14-9-7-13(8-10-14)15-17-18-16(21-15)20-11-12-5-3-2-4-6-12/h2-10H,11H2,1H3.
What are the key properties of 2-benzylsulfanyl-5-(4-methoxyphenyl)-1,3,4-thiadiazole?
2-benzylsulfanyl-5-(4-methoxyphenyl)-1,3,4-thiadiazole has a molecular weight of 314.44 g/mol, XLogP of 4.51, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-5-(4-methoxyphenyl)-1,3,4-thiadiazole is sourced from PubChem (CID 562782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).