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

C18H16N4OS2 — CID 4270226

IUPAC2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzonitrile
SMILESCCOc1ccccc1Nc1nnc(SCc2ccccc2C#N)s1
InChIInChI=1S/C18H16N4OS2/c1-2-23-16-10-6-5-9-15(16)20-17-21-22-18(25-17)24-12-14-8-4-3-7-13(14)11-19/h3-10H,2,12H2,1H3,(H,20,21)
InChIKeyQBBWZLLQZNGSPC-UHFFFAOYSA-N
MW368.49 g/mol
LogP4.84
Rot. Bonds7

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

2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzonitrile (PubChem CID 4270226) has the molecular formula C18H16N4OS2 and a molecular weight of 368.49 g/mol. Its IUPAC name is 2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzonitrile
PubChem CID4270226
Molecular FormulaC18H16N4OS2
Molecular Weight368.49 g/mol
Exact Mass368.08
IUPAC Name2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzonitrile
SMILESCCOc1ccccc1Nc1nnc(SCc2ccccc2C#N)s1
InChIInChI=1S/C18H16N4OS2/c1-2-23-16-10-6-5-9-15(16)20-17-21-22-18(25-17)24-12-14-8-4-3-7-13(14)11-19/h3-10H,2,12H2,1H3,(H,20,21)
InChIKeyQBBWZLLQZNGSPC-UHFFFAOYSA-N
XLogP4.84
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.49
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3-nitrobenzamide
CID 27322311
2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2402342
2-[[5-[4-(trifluoromethoxy)anilino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzonitrile
CID 7571659
5-[2-(4-bromophenoxy)ethylsulfanyl]-N-(2-ethoxyphenyl)-1,3,4-thiadiazol-2-amine
CID 3985934
4-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 4284450
N-(2-ethoxyphenyl)-5-[[(2S)-oxan-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-amine
CID 2589170
N-[4-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-methylacetamide
CID 55997391
4-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
CID 2464510
N-butyl-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2589197
2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 2589299
5-(aminomethyl)-N-(2-ethoxyphenyl)-1,3,4-thiadiazol-2-amine
CID 96663796
2-(1H-benzimidazol-2-yl)-4-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-3-hydroxybut-2-enenitrile
CID 4636975

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzonitrile?
The IUPAC name of 2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzonitrile (CID 4270226) is 2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzonitrile.
What is the SMILES notation for 2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzonitrile?
The canonical SMILES for 2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzonitrile is CCOc1ccccc1Nc1nnc(SCc2ccccc2C#N)s1.
What is the InChIKey of 2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzonitrile?
The InChIKey is QBBWZLLQZNGSPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4OS2/c1-2-23-16-10-6-5-9-15(16)20-17-21-22-18(25-17)24-12-14-8-4-3-7-13(14)11-19/h3-10H,2,12H2,1H3,(H,20,21).
What are the key properties of 2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzonitrile?
2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzonitrile has a molecular weight of 368.49 g/mol, XLogP of 4.84, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzonitrile is sourced from PubChem (CID 4270226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).