N-[5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-thiophen-2-ylacetamide

C15H11Cl2N3OS3 — CID 40833756

IUPACN-[5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-thiophen-2-ylacetamide
SMILESO=C(Cc1cccs1)Nc1nnc(SCc2ccc(Cl)c(Cl)c2)s1
InChIInChI=1S/C15H11Cl2N3OS3/c16-11-4-3-9(6-12(11)17)8-23-15-20-19-14(24-15)18-13(21)7-10-2-1-5-22-10/h1-6H,7-8H2,(H,18,19,21)
InChIKeyKHECCMWIDDCTCL-UHFFFAOYSA-N
MW416.38 g/mol
LogP5.38
Rot. Bonds6

About N-[5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-thiophen-2-ylacetamide

N-[5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-thiophen-2-ylacetamide (PubChem CID 40833756) has the molecular formula C15H11Cl2N3OS3 and a molecular weight of 416.38 g/mol. Its IUPAC name is N-[5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-thiophen-2-ylacetamide.

Molecular Properties

Compound NameN-[5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-thiophen-2-ylacetamide
PubChem CID40833756
Molecular FormulaC15H11Cl2N3OS3
Molecular Weight416.38 g/mol
Exact Mass414.94
IUPAC NameN-[5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-thiophen-2-ylacetamide
SMILESO=C(Cc1cccs1)Nc1nnc(SCc2ccc(Cl)c(Cl)c2)s1
InChIInChI=1S/C15H11Cl2N3OS3/c16-11-4-3-9(6-12(11)17)8-23-15-20-19-14(24-15)18-13(21)7-10-2-1-5-22-10/h1-6H,7-8H2,(H,18,19,21)
InChIKeyKHECCMWIDDCTCL-UHFFFAOYSA-N
XLogP5.38
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.38
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

2-thiophen-2-yl-N-[5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 40827646
N-[5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
CID 2192003
2-(4-fluorophenyl)-N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 51199298
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 23830012
N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 55461857
N-[5-(thiophen-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-(3,4,5-trimethoxyphenyl)acetamide
CID 55382470
2-(4-fluorophenyl)-N-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 23931767
N-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-thiophen-2-ylacetamide
CID 3220492
N-[5-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-thiophen-2-ylacetamide
CID 46390592
5-[(3,4-dichlorophenyl)methylsulfanyl]-N-methyl-1,3,4-thiadiazol-2-amine
CID 27789001
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(3,4-dichlorophenoxy)acetamide
CID 37027667
2-(4-chlorophenoxy)-N-[5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide
CID 100519904

Frequently Asked Questions

What is the IUPAC name of N-[5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-thiophen-2-ylacetamide?
The IUPAC name of N-[5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-thiophen-2-ylacetamide (CID 40833756) is N-[5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-thiophen-2-ylacetamide.
What is the SMILES notation for N-[5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-thiophen-2-ylacetamide?
The canonical SMILES for N-[5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-thiophen-2-ylacetamide is O=C(Cc1cccs1)Nc1nnc(SCc2ccc(Cl)c(Cl)c2)s1.
What is the InChIKey of N-[5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-thiophen-2-ylacetamide?
The InChIKey is KHECCMWIDDCTCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl2N3OS3/c16-11-4-3-9(6-12(11)17)8-23-15-20-19-14(24-15)18-13(21)7-10-2-1-5-22-10/h1-6H,7-8H2,(H,18,19,21).
What are the key properties of N-[5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-thiophen-2-ylacetamide?
N-[5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-thiophen-2-ylacetamide has a molecular weight of 416.38 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-[5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-thiophen-2-ylacetamide is sourced from PubChem (CID 40833756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).