N-benzyl-2-[[4-(3,4-dichlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

C17H13Cl2N3OS3 — CID 5020707

IUPACN-benzyl-2-[[4-(3,4-dichlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESO=C(CSc1nn(-c2ccc(Cl)c(Cl)c2)c(=S)s1)NCc1ccccc1
InChIInChI=1S/C17H13Cl2N3OS3/c18-13-7-6-12(8-14(13)19)22-17(24)26-16(21-22)25-10-15(23)20-9-11-4-2-1-3-5-11/h1-8H,9-10H2,(H,20,23)
InChIKeyUEZFNKIUAKHWAA-UHFFFAOYSA-N
MW442.42 g/mol
LogP5.38
Rot. Bonds6

About N-benzyl-2-[[4-(3,4-dichlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

N-benzyl-2-[[4-(3,4-dichlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (PubChem CID 5020707) has the molecular formula C17H13Cl2N3OS3 and a molecular weight of 442.42 g/mol. Its IUPAC name is N-benzyl-2-[[4-(3,4-dichlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[[4-(3,4-dichlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
PubChem CID5020707
Molecular FormulaC17H13Cl2N3OS3
Molecular Weight442.42 g/mol
Exact Mass440.96
IUPAC NameN-benzyl-2-[[4-(3,4-dichlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESO=C(CSc1nn(-c2ccc(Cl)c(Cl)c2)c(=S)s1)NCc1ccccc1
InChIInChI=1S/C17H13Cl2N3OS3/c18-13-7-6-12(8-14(13)19)22-17(24)26-16(21-22)25-10-15(23)20-9-11-4-2-1-3-5-11/h1-8H,9-10H2,(H,20,23)
InChIKeyUEZFNKIUAKHWAA-UHFFFAOYSA-N
XLogP5.38
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.42
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[[4-(3,4-dichlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide
CID 4667128
N-[(4-chlorophenyl)methyl]-2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 4648692
2-[[4-(3,4-dichlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-phenylbutan-2-yl)acetamide
CID 3483851
N-[(4-methylphenyl)methyl]-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 7405546
N-butan-2-yl-2-[[4-(3,4-dichlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 3473982
2-[[4-(3,4-dichlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-ethylphenyl)acetamide
CID 3920121
2-[[4-(3,4-dichlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-iodophenyl)acetamide
CID 3631766
N-(5-chloro-2-methylphenyl)-2-[[4-(3,4-dichlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 3945196
2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,4,5-trichlorophenyl)acetamide
CID 4045098
2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide
CID 4002327
N-(3-chloro-4-fluorophenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 32507718
N-naphthalen-1-yl-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 5234171

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[[4-(3,4-dichlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-benzyl-2-[[4-(3,4-dichlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (CID 5020707) is N-benzyl-2-[[4-(3,4-dichlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-benzyl-2-[[4-(3,4-dichlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-benzyl-2-[[4-(3,4-dichlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is O=C(CSc1nn(-c2ccc(Cl)c(Cl)c2)c(=S)s1)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-[[4-(3,4-dichlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is UEZFNKIUAKHWAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2N3OS3/c18-13-7-6-12(8-14(13)19)22-17(24)26-16(21-22)25-10-15(23)20-9-11-4-2-1-3-5-11/h1-8H,9-10H2,(H,20,23).
What are the key properties of N-benzyl-2-[[4-(3,4-dichlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
N-benzyl-2-[[4-(3,4-dichlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 442.42 g/mol, XLogP of 5.38, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[[4-(3,4-dichlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 5020707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).