2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(cinnamylideneamino)acetamide

C20H18N4OS3 — CID 6802092

IUPAC2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(cinnamylideneamino)acetamide
SMILESO=C(CSc1nnc(SCc2ccccc2)s1)NN=CC=Cc1ccccc1
InChIInChI=1S/C20H18N4OS3/c25-18(22-21-13-7-12-16-8-3-1-4-9-16)15-27-20-24-23-19(28-20)26-14-17-10-5-2-6-11-17/h1-13H,14-15H2,(H,22,25)
InChIKeySLEGIGLFCOOTKS-UHFFFAOYSA-N
MW426.59 g/mol
LogP4.74
Rot. Bonds9

About 2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(cinnamylideneamino)acetamide

2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(cinnamylideneamino)acetamide (PubChem CID 6802092) has the molecular formula C20H18N4OS3 and a molecular weight of 426.59 g/mol. Its IUPAC name is 2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(cinnamylideneamino)acetamide.

Molecular Properties

Compound Name2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(cinnamylideneamino)acetamide
PubChem CID6802092
Molecular FormulaC20H18N4OS3
Molecular Weight426.59 g/mol
Exact Mass426.06
IUPAC Name2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(cinnamylideneamino)acetamide
SMILESO=C(CSc1nnc(SCc2ccccc2)s1)NN=CC=Cc1ccccc1
InChIInChI=1S/C20H18N4OS3/c25-18(22-21-13-7-12-16-8-3-1-4-9-16)15-27-20-24-23-19(28-20)26-14-17-10-5-2-6-11-17/h1-13H,14-15H2,(H,22,25)
InChIKeySLEGIGLFCOOTKS-UHFFFAOYSA-N
XLogP4.74
TPSA67.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.59
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[3-(2-nitrophenyl)prop-2-enylideneamino]acetamide
CID 6804101
2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(Z)-(2-hydroxyphenyl)methylideneamino]acetamide
CID 136911175
2-[[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(Z)-[(Z)-3-(2-nitrophenyl)prop-2-enylidene]amino]acetamide
CID 6506969
2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(2-methoxyphenyl)prop-2-enylideneamino]acetamide
CID 3753658
2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]acetamide
CID 6864267
2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(E)-(2-methoxyphenyl)methylideneamino]acetamide
CID 6865063
2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 6881802
2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]acetamide
CID 136764585
N-(cinnamylideneamino)-2-phenylacetamide
CID 562559
N-[(E)-(4-methylphenyl)methylideneamino]-2-[[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 6867260
2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[3-(2-nitrophenyl)prop-2-enylideneamino]acetamide
CID 6804185
N-[(Z)-[(Z)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-2-[[5-(naphthalen-1-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 6506152

Frequently Asked Questions

What is the IUPAC name of 2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(cinnamylideneamino)acetamide?
The IUPAC name of 2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(cinnamylideneamino)acetamide (CID 6802092) is 2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(cinnamylideneamino)acetamide.
What is the SMILES notation for 2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(cinnamylideneamino)acetamide?
The canonical SMILES for 2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(cinnamylideneamino)acetamide is O=C(CSc1nnc(SCc2ccccc2)s1)NN=CC=Cc1ccccc1.
What is the InChIKey of 2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(cinnamylideneamino)acetamide?
The InChIKey is SLEGIGLFCOOTKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4OS3/c25-18(22-21-13-7-12-16-8-3-1-4-9-16)15-27-20-24-23-19(28-20)26-14-17-10-5-2-6-11-17/h1-13H,14-15H2,(H,22,25).
What are the key properties of 2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(cinnamylideneamino)acetamide?
2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(cinnamylideneamino)acetamide has a molecular weight of 426.59 g/mol, XLogP of 4.74, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(cinnamylideneamino)acetamide is sourced from PubChem (CID 6802092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).