2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzonitrile

C18H15N3OS3 — CID 9070503

IUPAC2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzonitrile
SMILESCOc1ccc(CSc2nnc(SCc3ccccc3C#N)s2)cc1
InChIInChI=1S/C18H15N3OS3/c1-22-16-8-6-13(7-9-16)11-23-17-20-21-18(25-17)24-12-15-5-3-2-4-14(15)10-19/h2-9H,11-12H2,1H3
InChIKeyUOCXTPGPXWNDDJ-UHFFFAOYSA-N
MW385.54 g/mol
LogP5.00
Rot. Bonds7

About 2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzonitrile

2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzonitrile (PubChem CID 9070503) has the molecular formula C18H15N3OS3 and a molecular weight of 385.54 g/mol. Its IUPAC name is 2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzonitrile
PubChem CID9070503
Molecular FormulaC18H15N3OS3
Molecular Weight385.54 g/mol
Exact Mass385.04
IUPAC Name2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzonitrile
SMILESCOc1ccc(CSc2nnc(SCc3ccccc3C#N)s2)cc1
InChIInChI=1S/C18H15N3OS3/c1-22-16-8-6-13(7-9-16)11-23-17-20-21-18(25-17)24-12-15-5-3-2-4-14(15)10-19/h2-9H,11-12H2,1H3
InChIKeyUOCXTPGPXWNDDJ-UHFFFAOYSA-N
XLogP5.00
TPSA58.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.54
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(2-fluorophenyl)methylsulfanyl]-5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazole
CID 1273457
2-[2-(4-methoxyphenyl)ethyl]benzonitrile
CID 70516707
2-[(2-methoxy-5-methylphenyl)methylsulfanyl]-5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazole
CID 7629636
2-benzylsulfanyl-5-(4-methoxyphenyl)-1,3,4-thiadiazole
CID 562782
2-[[5-[4-(trifluoromethoxy)anilino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzonitrile
CID 7571659
2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(2-methylphenyl)methyl]acetamide
CID 55400861
2-(1,3-benzothiazol-2-ylsulfanylmethyl)benzonitrile
CID 575833
2-[[5-(4-methoxyphenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 16564707
2-[[5-cyclopropyl-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile
CID 42799260
2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzonitrile
CID 4270226
4-fluoro-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzonitrile
CID 103760277
(2S)-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 7557382

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzonitrile?
The IUPAC name of 2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzonitrile (CID 9070503) is 2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzonitrile.
What is the SMILES notation for 2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzonitrile?
The canonical SMILES for 2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzonitrile is COc1ccc(CSc2nnc(SCc3ccccc3C#N)s2)cc1.
What is the InChIKey of 2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzonitrile?
The InChIKey is UOCXTPGPXWNDDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3OS3/c1-22-16-8-6-13(7-9-16)11-23-17-20-21-18(25-17)24-12-15-5-3-2-4-14(15)10-19/h2-9H,11-12H2,1H3.
What are the key properties of 2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzonitrile?
2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzonitrile has a molecular weight of 385.54 g/mol, XLogP of 5.00, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzonitrile is sourced from PubChem (CID 9070503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).