5-[[4-(benzenesulfonyl)-1H-pyrrol-3-yl]sulfonylmethyl]-3H-1,3,4-thiadiazole-2-thione

C13H11N3O4S4 — CID 42631842

IUPAC5-[[4-(benzenesulfonyl)-1H-pyrrol-3-yl]sulfonylmethyl]-3H-1,3,4-thiadiazole-2-thione
SMILESO=S(=O)(Cc1n[nH]c(=S)s1)c1c[nH]cc1S(=O)(=O)c1ccccc1
InChIInChI=1S/C13H11N3O4S4/c17-23(18,8-12-15-16-13(21)22-12)10-6-14-7-11(10)24(19,20)9-4-2-1-3-5-9/h1-7,14H,8H2,(H,16,21)
InChIKeyXQTSYWXVYZDSDG-UHFFFAOYSA-N
MW401.52 g/mol
LogP2.34
Rot. Bonds5

About 5-[[4-(benzenesulfonyl)-1H-pyrrol-3-yl]sulfonylmethyl]-3H-1,3,4-thiadiazole-2-thione

5-[[4-(benzenesulfonyl)-1H-pyrrol-3-yl]sulfonylmethyl]-3H-1,3,4-thiadiazole-2-thione (PubChem CID 42631842) has the molecular formula C13H11N3O4S4 and a molecular weight of 401.52 g/mol. Its IUPAC name is 5-[[4-(benzenesulfonyl)-1H-pyrrol-3-yl]sulfonylmethyl]-3H-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-[[4-(benzenesulfonyl)-1H-pyrrol-3-yl]sulfonylmethyl]-3H-1,3,4-thiadiazole-2-thione
PubChem CID42631842
Molecular FormulaC13H11N3O4S4
Molecular Weight401.52 g/mol
Exact Mass400.96
IUPAC Name5-[[4-(benzenesulfonyl)-1H-pyrrol-3-yl]sulfonylmethyl]-3H-1,3,4-thiadiazole-2-thione
SMILESO=S(=O)(Cc1n[nH]c(=S)s1)c1c[nH]cc1S(=O)(=O)c1ccccc1
InChIInChI=1S/C13H11N3O4S4/c17-23(18,8-12-15-16-13(21)22-12)10-6-14-7-11(10)24(19,20)9-4-2-1-3-5-9/h1-7,14H,8H2,(H,16,21)
InChIKeyXQTSYWXVYZDSDG-UHFFFAOYSA-N
XLogP2.34
TPSA112.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.52
LogP ≤ 52.34
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 5-[[4-(benzenesulfonyl)-1H-pyrrol-3-yl]sulfonylmethyl]-3H-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-[[4-(benzenesulfonyl)-1H-pyrrol-3-yl]sulfonylmethyl]-3H-1,3,4-thiadiazole-2-thione (CID 42631842) is 5-[[4-(benzenesulfonyl)-1H-pyrrol-3-yl]sulfonylmethyl]-3H-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-[[4-(benzenesulfonyl)-1H-pyrrol-3-yl]sulfonylmethyl]-3H-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-[[4-(benzenesulfonyl)-1H-pyrrol-3-yl]sulfonylmethyl]-3H-1,3,4-thiadiazole-2-thione is O=S(=O)(Cc1n[nH]c(=S)s1)c1c[nH]cc1S(=O)(=O)c1ccccc1.
What is the InChIKey of 5-[[4-(benzenesulfonyl)-1H-pyrrol-3-yl]sulfonylmethyl]-3H-1,3,4-thiadiazole-2-thione?
The InChIKey is XQTSYWXVYZDSDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O4S4/c17-23(18,8-12-15-16-13(21)22-12)10-6-14-7-11(10)24(19,20)9-4-2-1-3-5-9/h1-7,14H,8H2,(H,16,21).
What are the key properties of 5-[[4-(benzenesulfonyl)-1H-pyrrol-3-yl]sulfonylmethyl]-3H-1,3,4-thiadiazole-2-thione?
5-[[4-(benzenesulfonyl)-1H-pyrrol-3-yl]sulfonylmethyl]-3H-1,3,4-thiadiazole-2-thione has a molecular weight of 401.52 g/mol, XLogP of 2.34, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(benzenesulfonyl)-1H-pyrrol-3-yl]sulfonylmethyl]-3H-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 42631842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).