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

C20H20N4OS3 — CID 6867260

IUPACN-[(E)-(4-methylphenyl)methylideneamino]-2-[[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESCc1ccc(/C=N/NC(=O)CSc2nnc(SCc3ccc(C)cc3)s2)cc1
InChIInChI=1S/C20H20N4OS3/c1-14-3-7-16(8-4-14)11-21-22-18(25)13-27-20-24-23-19(28-20)26-12-17-9-5-15(2)6-10-17/h3-11H,12-13H2,1-2H3,(H,22,25)/b21-11+
InChIKeyZSSYVTCHKIEHTM-SRZZPIQSSA-N
MW428.61 g/mol
LogP4.69
Rot. Bonds8

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

N-[(E)-(4-methylphenyl)methylideneamino]-2-[[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (PubChem CID 6867260) has the molecular formula C20H20N4OS3 and a molecular weight of 428.61 g/mol. Its IUPAC name is N-[(E)-(4-methylphenyl)methylideneamino]-2-[[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(E)-(4-methylphenyl)methylideneamino]-2-[[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
PubChem CID6867260
Molecular FormulaC20H20N4OS3
Molecular Weight428.61 g/mol
Exact Mass428.08
IUPAC NameN-[(E)-(4-methylphenyl)methylideneamino]-2-[[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESCc1ccc(/C=N/NC(=O)CSc2nnc(SCc3ccc(C)cc3)s2)cc1
InChIInChI=1S/C20H20N4OS3/c1-14-3-7-16(8-4-14)11-21-22-18(25)13-27-20-24-23-19(28-20)26-12-17-9-5-15(2)6-10-17/h3-11H,12-13H2,1-2H3,(H,22,25)/b21-11+
InChIKeyZSSYVTCHKIEHTM-SRZZPIQSSA-N
XLogP4.69
TPSA67.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.61
LogP ≤ 54.69
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-[(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-[(E)-(4-tert-butylphenyl)methylideneamino]-2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 6884401
N-[(E)-(2,4-dichlorophenyl)methylideneamino]-2-[[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 6862899
N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 135606100
2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(E)-(3,4-dichlorophenyl)methylideneamino]acetamide
CID 6863540
N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-[[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 136764707
2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(E)-(4-nitrophenyl)methylideneamino]acetamide
CID 6881988
N-[(Z)-(4-methoxyphenyl)methylideneamino]-2-[[5-[2-[(2Z)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 6371276
2-[2-[(E)-[[2-[[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 6863050
N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-[[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 136904683
2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]acetamide
CID 6864267

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-methylphenyl)methylideneamino]-2-[[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-[(E)-(4-methylphenyl)methylideneamino]-2-[[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (CID 6867260) is N-[(E)-(4-methylphenyl)methylideneamino]-2-[[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[(E)-(4-methylphenyl)methylideneamino]-2-[[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-[(E)-(4-methylphenyl)methylideneamino]-2-[[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is Cc1ccc(/C=N/NC(=O)CSc2nnc(SCc3ccc(C)cc3)s2)cc1.
What is the InChIKey of N-[(E)-(4-methylphenyl)methylideneamino]-2-[[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is ZSSYVTCHKIEHTM-SRZZPIQSSA-N. The full InChI is InChI=1S/C20H20N4OS3/c1-14-3-7-16(8-4-14)11-21-22-18(25)13-27-20-24-23-19(28-20)26-12-17-9-5-15(2)6-10-17/h3-11H,12-13H2,1-2H3,(H,22,25)/b21-11+.
What are the key properties of N-[(E)-(4-methylphenyl)methylideneamino]-2-[[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
N-[(E)-(4-methylphenyl)methylideneamino]-2-[[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 428.61 g/mol, XLogP of 4.69, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-methylphenyl)methylideneamino]-2-[[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 6867260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).