2,5-bis[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazole

C18H18N2O2S3 — CID 1102101

IUPAC2,5-bis[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazole
SMILESCOc1ccc(CSc2nnc(SCc3ccc(OC)cc3)s2)cc1
InChIInChI=1S/C18H18N2O2S3/c1-21-15-7-3-13(4-8-15)11-23-17-19-20-18(25-17)24-12-14-5-9-16(22-2)10-6-14/h3-10H,11-12H2,1-2H3
InChIKeyUDLMBXIYIDCCSA-UHFFFAOYSA-N
MW390.56 g/mol
LogP5.14
Rot. Bonds8

About 2,5-bis[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazole

2,5-bis[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazole (PubChem CID 1102101) has the molecular formula C18H18N2O2S3 and a molecular weight of 390.56 g/mol. Its IUPAC name is 2,5-bis[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2,5-bis[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazole
PubChem CID1102101
Molecular FormulaC18H18N2O2S3
Molecular Weight390.56 g/mol
Exact Mass390.05
IUPAC Name2,5-bis[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazole
SMILESCOc1ccc(CSc2nnc(SCc3ccc(OC)cc3)s2)cc1
InChIInChI=1S/C18H18N2O2S3/c1-21-15-7-3-13(4-8-15)11-23-17-19-20-18(25-17)24-12-14-5-9-16(22-2)10-6-14/h3-10H,11-12H2,1-2H3
InChIKeyUDLMBXIYIDCCSA-UHFFFAOYSA-N
XLogP5.14
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.56
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,5-bis[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazole?
The IUPAC name of 2,5-bis[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazole (CID 1102101) is 2,5-bis[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazole.
What is the SMILES notation for 2,5-bis[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazole?
The canonical SMILES for 2,5-bis[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazole is COc1ccc(CSc2nnc(SCc3ccc(OC)cc3)s2)cc1.
What is the InChIKey of 2,5-bis[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazole?
The InChIKey is UDLMBXIYIDCCSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2S3/c1-21-15-7-3-13(4-8-15)11-23-17-19-20-18(25-17)24-12-14-5-9-16(22-2)10-6-14/h3-10H,11-12H2,1-2H3.
What are the key properties of 2,5-bis[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazole?
2,5-bis[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazole has a molecular weight of 390.56 g/mol, XLogP of 5.14, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazole is sourced from PubChem (CID 1102101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).