5-[[5-[(6-methoxynaphthalen-2-yl)methyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3H-1,3,4-oxadiazole-2-thione

C17H14N4O2S3 — CID 46933728

IUPAC5-[[5-[(6-methoxynaphthalen-2-yl)methyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3H-1,3,4-oxadiazole-2-thione
SMILESCOc1ccc2cc(Cc3nnc(SCc4n[nH]c(=S)o4)s3)ccc2c1
InChIInChI=1S/C17H14N4O2S3/c1-22-13-5-4-11-6-10(2-3-12(11)8-13)7-15-19-21-17(26-15)25-9-14-18-20-16(24)23-14/h2-6,8H,7,9H2,1H3,(H,20,24)
InChIKeyOCPMOHMXKCASCV-UHFFFAOYSA-N
MW402.53 g/mol
LogP4.63
Rot. Bonds6

About 5-[[5-[(6-methoxynaphthalen-2-yl)methyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3H-1,3,4-oxadiazole-2-thione

5-[[5-[(6-methoxynaphthalen-2-yl)methyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3H-1,3,4-oxadiazole-2-thione (PubChem CID 46933728) has the molecular formula C17H14N4O2S3 and a molecular weight of 402.53 g/mol. Its IUPAC name is 5-[[5-[(6-methoxynaphthalen-2-yl)methyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3H-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-[[5-[(6-methoxynaphthalen-2-yl)methyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3H-1,3,4-oxadiazole-2-thione
PubChem CID46933728
Molecular FormulaC17H14N4O2S3
Molecular Weight402.53 g/mol
Exact Mass402.03
IUPAC Name5-[[5-[(6-methoxynaphthalen-2-yl)methyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3H-1,3,4-oxadiazole-2-thione
SMILESCOc1ccc2cc(Cc3nnc(SCc4n[nH]c(=S)o4)s3)ccc2c1
InChIInChI=1S/C17H14N4O2S3/c1-22-13-5-4-11-6-10(2-3-12(11)8-13)7-15-19-21-17(26-15)25-9-14-18-20-16(24)23-14/h2-6,8H,7,9H2,1H3,(H,20,24)
InChIKeyOCPMOHMXKCASCV-UHFFFAOYSA-N
XLogP4.63
TPSA76.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.53
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-[(6-methoxynaphthalen-2-yl)methyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3H-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-[[5-[(6-methoxynaphthalen-2-yl)methyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3H-1,3,4-oxadiazole-2-thione (CID 46933728) is 5-[[5-[(6-methoxynaphthalen-2-yl)methyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3H-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-[[5-[(6-methoxynaphthalen-2-yl)methyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3H-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-[[5-[(6-methoxynaphthalen-2-yl)methyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3H-1,3,4-oxadiazole-2-thione is COc1ccc2cc(Cc3nnc(SCc4n[nH]c(=S)o4)s3)ccc2c1.
What is the InChIKey of 5-[[5-[(6-methoxynaphthalen-2-yl)methyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3H-1,3,4-oxadiazole-2-thione?
The InChIKey is OCPMOHMXKCASCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O2S3/c1-22-13-5-4-11-6-10(2-3-12(11)8-13)7-15-19-21-17(26-15)25-9-14-18-20-16(24)23-14/h2-6,8H,7,9H2,1H3,(H,20,24).
What are the key properties of 5-[[5-[(6-methoxynaphthalen-2-yl)methyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3H-1,3,4-oxadiazole-2-thione?
5-[[5-[(6-methoxynaphthalen-2-yl)methyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3H-1,3,4-oxadiazole-2-thione has a molecular weight of 402.53 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-[(6-methoxynaphthalen-2-yl)methyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3H-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 46933728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).