4-(5-benzylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)-N-(1H-indazol-5-yl)benzamide

C23H17N5OS3 — CID 112818466

IUPAC4-(5-benzylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)-N-(1H-indazol-5-yl)benzamide
SMILESO=C(Nc1ccc2[nH]ncc2c1)c1ccc(-n2nc(SCc3ccccc3)sc2=S)cc1
InChIInChI=1S/C23H17N5OS3/c29-21(25-18-8-11-20-17(12-18)13-24-26-20)16-6-9-19(10-7-16)28-23(30)32-22(27-28)31-14-15-4-2-1-3-5-15/h1-13H,14H2,(H,24,26)(H,25,29)
InChIKeyCRGUXDZZQYPPTE-UHFFFAOYSA-N
MW475.62 g/mol
LogP6.08
Rot. Bonds6

About 4-(5-benzylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)-N-(1H-indazol-5-yl)benzamide

4-(5-benzylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)-N-(1H-indazol-5-yl)benzamide (PubChem CID 112818466) has the molecular formula C23H17N5OS3 and a molecular weight of 475.62 g/mol. Its IUPAC name is 4-(5-benzylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)-N-(1H-indazol-5-yl)benzamide.

Molecular Properties

Compound Name4-(5-benzylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)-N-(1H-indazol-5-yl)benzamide
PubChem CID112818466
Molecular FormulaC23H17N5OS3
Molecular Weight475.62 g/mol
Exact Mass475.06
IUPAC Name4-(5-benzylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)-N-(1H-indazol-5-yl)benzamide
SMILESO=C(Nc1ccc2[nH]ncc2c1)c1ccc(-n2nc(SCc3ccccc3)sc2=S)cc1
InChIInChI=1S/C23H17N5OS3/c29-21(25-18-8-11-20-17(12-18)13-24-26-20)16-6-9-19(10-7-16)28-23(30)32-22(27-28)31-14-15-4-2-1-3-5-15/h1-13H,14H2,(H,24,26)(H,25,29)
InChIKeyCRGUXDZZQYPPTE-UHFFFAOYSA-N
XLogP6.08
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.62
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(5-benzylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)-N-(1H-indazol-5-yl)benzamide?
The IUPAC name of 4-(5-benzylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)-N-(1H-indazol-5-yl)benzamide (CID 112818466) is 4-(5-benzylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)-N-(1H-indazol-5-yl)benzamide.
What is the SMILES notation for 4-(5-benzylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)-N-(1H-indazol-5-yl)benzamide?
The canonical SMILES for 4-(5-benzylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)-N-(1H-indazol-5-yl)benzamide is O=C(Nc1ccc2[nH]ncc2c1)c1ccc(-n2nc(SCc3ccccc3)sc2=S)cc1.
What is the InChIKey of 4-(5-benzylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)-N-(1H-indazol-5-yl)benzamide?
The InChIKey is CRGUXDZZQYPPTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N5OS3/c29-21(25-18-8-11-20-17(12-18)13-24-26-20)16-6-9-19(10-7-16)28-23(30)32-22(27-28)31-14-15-4-2-1-3-5-15/h1-13H,14H2,(H,24,26)(H,25,29).
What are the key properties of 4-(5-benzylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)-N-(1H-indazol-5-yl)benzamide?
4-(5-benzylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)-N-(1H-indazol-5-yl)benzamide has a molecular weight of 475.62 g/mol, XLogP of 6.08, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-benzylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)-N-(1H-indazol-5-yl)benzamide is sourced from PubChem (CID 112818466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).