2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

C11H10ClN3OS3 — CID 853214

IUPAC2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESNC(=O)CSc1nnc(SCc2ccc(Cl)cc2)s1
InChIInChI=1S/C11H10ClN3OS3/c12-8-3-1-7(2-4-8)5-17-10-14-15-11(19-10)18-6-9(13)16/h1-4H,5-6H2,(H2,13,16)
InChIKeyUCXFGUALSIDLCO-UHFFFAOYSA-N
MW331.88 g/mol
LogP3.06
Rot. Bonds6

About 2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (PubChem CID 853214) has the molecular formula C11H10ClN3OS3 and a molecular weight of 331.88 g/mol. Its IUPAC name is 2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound Name2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
PubChem CID853214
Molecular FormulaC11H10ClN3OS3
Molecular Weight331.88 g/mol
Exact Mass330.97
IUPAC Name2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESNC(=O)CSc1nnc(SCc2ccc(Cl)cc2)s1
InChIInChI=1S/C11H10ClN3OS3/c12-8-3-1-7(2-4-8)5-17-10-14-15-11(19-10)18-6-9(13)16/h1-4H,5-6H2,(H2,13,16)
InChIKeyUCXFGUALSIDLCO-UHFFFAOYSA-N
XLogP3.06
TPSA68.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.88
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of 2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (CID 853214) is 2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for 2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for 2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is NC(=O)CSc1nnc(SCc2ccc(Cl)cc2)s1.
What is the InChIKey of 2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is UCXFGUALSIDLCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN3OS3/c12-8-3-1-7(2-4-8)5-17-10-14-15-11(19-10)18-6-9(13)16/h1-4H,5-6H2,(H2,13,16).
What are the key properties of 2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 331.88 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 853214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).