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

C17H16N4OS4 — CID 6864267

IUPAC2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]acetamide
SMILESCc1ccsc1/C=N/NC(=O)CSc1nnc(SCc2ccccc2)s1
InChIInChI=1S/C17H16N4OS4/c1-12-7-8-23-14(12)9-18-19-15(22)11-25-17-21-20-16(26-17)24-10-13-5-3-2-4-6-13/h2-9H,10-11H2,1H3,(H,19,22)/b18-9+
InChIKeyNCDMKDKNPIRZKQ-GIJQJNRQSA-N
MW420.61 g/mol
LogP4.44
Rot. Bonds8

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

2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]acetamide (PubChem CID 6864267) has the molecular formula C17H16N4OS4 and a molecular weight of 420.61 g/mol. Its IUPAC name is 2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]acetamide
PubChem CID6864267
Molecular FormulaC17H16N4OS4
Molecular Weight420.61 g/mol
Exact Mass420.02
IUPAC Name2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]acetamide
SMILESCc1ccsc1/C=N/NC(=O)CSc1nnc(SCc2ccccc2)s1
InChIInChI=1S/C17H16N4OS4/c1-12-7-8-23-14(12)9-18-19-15(22)11-25-17-21-20-16(26-17)24-10-13-5-3-2-4-6-13/h2-9H,10-11H2,1H3,(H,19,22)/b18-9+
InChIKeyNCDMKDKNPIRZKQ-GIJQJNRQSA-N
XLogP4.44
TPSA67.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.61
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[(Z)-(2-hydroxyphenyl)methylideneamino]acetamide
CID 136911175
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-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]acetamide
CID 136764585
N-[(E)-(4-methylphenyl)methylideneamino]-2-[[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 6867260
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-(cinnamylideneamino)acetamide
CID 6802092
N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-[[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 136764707
2-[2-[(E)-[[2-[[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 6863050
N-[2-[(2E)-2-[(3-methylthiophen-2-yl)methylidene]hydrazinyl]-2-oxoethyl]-2-phenylacetamide
CID 43948582
2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(E)-(4-methylphenyl)methylideneamino]acetamide
CID 6867887
2-[[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]acetamide
CID 6864919
N,N'-bis[(Z)-(3-methylthiophen-2-yl)methylideneamino]butanediamide
CID 6385345

Frequently Asked Questions

What is the IUPAC name of 2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]acetamide?
The IUPAC name of 2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]acetamide (CID 6864267) is 2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]acetamide.
What is the SMILES notation for 2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]acetamide?
The canonical SMILES for 2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]acetamide is Cc1ccsc1/C=N/NC(=O)CSc1nnc(SCc2ccccc2)s1.
What is the InChIKey of 2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]acetamide?
The InChIKey is NCDMKDKNPIRZKQ-GIJQJNRQSA-N. The full InChI is InChI=1S/C17H16N4OS4/c1-12-7-8-23-14(12)9-18-19-15(22)11-25-17-21-20-16(26-17)24-10-13-5-3-2-4-6-13/h2-9H,10-11H2,1H3,(H,19,22)/b18-9+.
What are the key properties of 2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]acetamide?
2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]acetamide has a molecular weight of 420.61 g/mol, XLogP of 4.44, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]acetamide is sourced from PubChem (CID 6864267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).