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

C13H12ClN5OS3 — CID 47045896

IUPAC2-[[5-[(5-chloro-1-methylbenzimidazol-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESCn1c(CSc2nnc(SCC(N)=O)s2)nc2cc(Cl)ccc21
InChIInChI=1S/C13H12ClN5OS3/c1-19-9-3-2-7(14)4-8(9)16-11(19)6-22-13-18-17-12(23-13)21-5-10(15)20/h2-4H,5-6H2,1H3,(H2,15,20)
InChIKeyMLRWSJGCEKGTNF-UHFFFAOYSA-N
MW385.93 g/mol
LogP2.95
Rot. Bonds6

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

2-[[5-[(5-chloro-1-methylbenzimidazol-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (PubChem CID 47045896) has the molecular formula C13H12ClN5OS3 and a molecular weight of 385.93 g/mol. Its IUPAC name is 2-[[5-[(5-chloro-1-methylbenzimidazol-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound Name2-[[5-[(5-chloro-1-methylbenzimidazol-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
PubChem CID47045896
Molecular FormulaC13H12ClN5OS3
Molecular Weight385.93 g/mol
Exact Mass384.99
IUPAC Name2-[[5-[(5-chloro-1-methylbenzimidazol-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESCn1c(CSc2nnc(SCC(N)=O)s2)nc2cc(Cl)ccc21
InChIInChI=1S/C13H12ClN5OS3/c1-19-9-3-2-7(14)4-8(9)16-11(19)6-22-13-18-17-12(23-13)21-5-10(15)20/h2-4H,5-6H2,1H3,(H2,15,20)
InChIKeyMLRWSJGCEKGTNF-UHFFFAOYSA-N
XLogP2.95
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.93
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(5-chloro-1-methylbenzimidazol-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of 2-[[5-[(5-chloro-1-methylbenzimidazol-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (CID 47045896) is 2-[[5-[(5-chloro-1-methylbenzimidazol-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for 2-[[5-[(5-chloro-1-methylbenzimidazol-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for 2-[[5-[(5-chloro-1-methylbenzimidazol-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is Cn1c(CSc2nnc(SCC(N)=O)s2)nc2cc(Cl)ccc21.
What is the InChIKey of 2-[[5-[(5-chloro-1-methylbenzimidazol-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is MLRWSJGCEKGTNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN5OS3/c1-19-9-3-2-7(14)4-8(9)16-11(19)6-22-13-18-17-12(23-13)21-5-10(15)20/h2-4H,5-6H2,1H3,(H2,15,20).
What are the key properties of 2-[[5-[(5-chloro-1-methylbenzimidazol-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
2-[[5-[(5-chloro-1-methylbenzimidazol-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 385.93 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(5-chloro-1-methylbenzimidazol-2-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 47045896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).