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

C18H15Cl2N3OS3 — CID 3920121

IUPAC2-[[4-(3,4-dichlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-ethylphenyl)acetamide
SMILESCCc1ccc(NC(=O)CSc2nn(-c3ccc(Cl)c(Cl)c3)c(=S)s2)cc1
InChIInChI=1S/C18H15Cl2N3OS3/c1-2-11-3-5-12(6-4-11)21-16(24)10-26-17-22-23(18(25)27-17)13-7-8-14(19)15(20)9-13/h3-9H,2,10H2,1H3,(H,21,24)
InChIKeyLJGAXFFLJADXDG-UHFFFAOYSA-N
MW456.45 g/mol
LogP6.26
Rot. Bonds6

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

2-[[4-(3,4-dichlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-ethylphenyl)acetamide (PubChem CID 3920121) has the molecular formula C18H15Cl2N3OS3 and a molecular weight of 456.45 g/mol. Its IUPAC name is 2-[[4-(3,4-dichlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-ethylphenyl)acetamide.

Molecular Properties

Compound Name2-[[4-(3,4-dichlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-ethylphenyl)acetamide
PubChem CID3920121
Molecular FormulaC18H15Cl2N3OS3
Molecular Weight456.45 g/mol
Exact Mass454.98
IUPAC Name2-[[4-(3,4-dichlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-ethylphenyl)acetamide
SMILESCCc1ccc(NC(=O)CSc2nn(-c3ccc(Cl)c(Cl)c3)c(=S)s2)cc1
InChIInChI=1S/C18H15Cl2N3OS3/c1-2-11-3-5-12(6-4-11)21-16(24)10-26-17-22-23(18(25)27-17)13-7-8-14(19)15(20)9-13/h3-9H,2,10H2,1H3,(H,21,24)
InChIKeyLJGAXFFLJADXDG-UHFFFAOYSA-N
XLogP6.26
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.45
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[4-(3,4-dichlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-ethylphenyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[4-(3,4-dichlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-iodophenyl)acetamide
CID 3631766
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-methylphenyl)methyl]acetamide
CID 4667128
N-(5-chloro-2-methylphenyl)-2-[[4-(3,4-dichlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 3945196
N-(4-acetamidophenyl)-2-[[4-(4-fluorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 4273005
N-benzyl-2-[[4-(3,4-dichlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 5020707
2-[[4-(3,4-dichlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-phenylbutan-2-yl)acetamide
CID 3483851
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-(3,4-dimethoxyphenyl)acetamide
CID 3948238
N-(3-chloro-4-fluorophenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 32507718
methyl 4-[[2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]benzoate
CID 39922153
N-[4-[(2R)-butan-2-yl]phenyl]-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 7994454

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3,4-dichlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-ethylphenyl)acetamide?
The IUPAC name of 2-[[4-(3,4-dichlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-ethylphenyl)acetamide (CID 3920121) is 2-[[4-(3,4-dichlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-ethylphenyl)acetamide.
What is the SMILES notation for 2-[[4-(3,4-dichlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-ethylphenyl)acetamide?
The canonical SMILES for 2-[[4-(3,4-dichlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-ethylphenyl)acetamide is CCc1ccc(NC(=O)CSc2nn(-c3ccc(Cl)c(Cl)c3)c(=S)s2)cc1.
What is the InChIKey of 2-[[4-(3,4-dichlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-ethylphenyl)acetamide?
The InChIKey is LJGAXFFLJADXDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2N3OS3/c1-2-11-3-5-12(6-4-11)21-16(24)10-26-17-22-23(18(25)27-17)13-7-8-14(19)15(20)9-13/h3-9H,2,10H2,1H3,(H,21,24).
What are the key properties of 2-[[4-(3,4-dichlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-ethylphenyl)acetamide?
2-[[4-(3,4-dichlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-ethylphenyl)acetamide has a molecular weight of 456.45 g/mol, XLogP of 6.26, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3,4-dichlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-ethylphenyl)acetamide is sourced from PubChem (CID 3920121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).