2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(E)-1H-indol-3-ylmethylideneamino]acetamide

C20H17N5OS3 — CID 135460510

IUPAC2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(E)-1H-indol-3-ylmethylideneamino]acetamide
SMILESO=C(CSc1nnc(SCc2ccccc2)s1)N/N=C/c1c[nH]c2ccccc12
InChIInChI=1S/C20H17N5OS3/c26-18(23-22-11-15-10-21-17-9-5-4-8-16(15)17)13-28-20-25-24-19(29-20)27-12-14-6-2-1-3-7-14/h1-11,21H,12-13H2,(H,23,26)/b22-11+
InChIKeyQJXZWTJGKKYBCR-SSDVNMTOSA-N
MW439.59 g/mol
LogP4.55
Rot. Bonds8

About 2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(E)-1H-indol-3-ylmethylideneamino]acetamide

2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(E)-1H-indol-3-ylmethylideneamino]acetamide (PubChem CID 135460510) has the molecular formula C20H17N5OS3 and a molecular weight of 439.59 g/mol. Its IUPAC name is 2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(E)-1H-indol-3-ylmethylideneamino]acetamide.

Molecular Properties

Compound Name2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(E)-1H-indol-3-ylmethylideneamino]acetamide
PubChem CID135460510
Molecular FormulaC20H17N5OS3
Molecular Weight439.59 g/mol
Exact Mass439.06
IUPAC Name2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(E)-1H-indol-3-ylmethylideneamino]acetamide
SMILESO=C(CSc1nnc(SCc2ccccc2)s1)N/N=C/c1c[nH]c2ccccc12
InChIInChI=1S/C20H17N5OS3/c26-18(23-22-11-15-10-21-17-9-5-4-8-16(15)17)13-28-20-25-24-19(29-20)27-12-14-6-2-1-3-7-14/h1-11,21H,12-13H2,(H,23,26)/b22-11+
InChIKeyQJXZWTJGKKYBCR-SSDVNMTOSA-N
XLogP4.55
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.59
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Chondriamide A
CID 6917436
Chondriamide C
CID 10336561
N-(5-(1H-Indol-3-ylmethyl)-1,3,4-thiadiazol-2-yl)acetamide
CID 685263
N-[5-(1H-indol-3-ylmethyl)-1,3,4-thiadiazol-2-yl]-2-methylpropanamide
CID 943136
(E)-N'-((1H-indol-3-yl)methylene)-2-(pyridin-2-ylthio)acetohydrazide
CID 135439639
N'-[(E)-1H-indol-3-ylmethylidene]-3-(piperidin-1-yl)propanehydrazide
CID 135628105
N-ethyl-5-(1H-indol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135433218
(E)-N'-((1H-indol-3-yl)methylene)-3-(3,5-dimethyl-1H-pyrazol-4-yl)propanehydrazide
CID 135519155
N'-[(E)-1H-indol-3-ylmethylidene]-2-(5-methyl-1H-pyrazol-1-yl)acetohydrazide
CID 135650752
2-cyano-N'-[(E)-1H-indol-3-ylmethylidene]acetohydrazide
CID 135458830
(2E)-2-[(2E)-(1H-indol-3-ylmethylidene)hydrazinylidene]-1,3-thiazolidin-4-one
CID 135628907
3-((R)-2-Pyridin-3-yl-thiazolidin-4-ylmethyl)-1H-indole
CID 44303983

Frequently Asked Questions

What is the IUPAC name of 2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(E)-1H-indol-3-ylmethylideneamino]acetamide?
The IUPAC name of 2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(E)-1H-indol-3-ylmethylideneamino]acetamide (CID 135460510) is 2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(E)-1H-indol-3-ylmethylideneamino]acetamide.
What is the SMILES notation for 2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(E)-1H-indol-3-ylmethylideneamino]acetamide?
The canonical SMILES for 2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(E)-1H-indol-3-ylmethylideneamino]acetamide is O=C(CSc1nnc(SCc2ccccc2)s1)N/N=C/c1c[nH]c2ccccc12.
What is the InChIKey of 2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(E)-1H-indol-3-ylmethylideneamino]acetamide?
The InChIKey is QJXZWTJGKKYBCR-SSDVNMTOSA-N. The full InChI is InChI=1S/C20H17N5OS3/c26-18(23-22-11-15-10-21-17-9-5-4-8-16(15)17)13-28-20-25-24-19(29-20)27-12-14-6-2-1-3-7-14/h1-11,21H,12-13H2,(H,23,26)/b22-11+.
What are the key properties of 2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(E)-1H-indol-3-ylmethylideneamino]acetamide?
2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(E)-1H-indol-3-ylmethylideneamino]acetamide has a molecular weight of 439.59 g/mol, XLogP of 4.55, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(E)-1H-indol-3-ylmethylideneamino]acetamide is sourced from PubChem (CID 135460510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).