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

C14H13N3O4S4 — CID 42632071

IUPAC5-[[4-(4-methylphenyl)sulfonyl-1H-pyrrol-3-yl]sulfonylmethyl]-3H-1,3,4-thiadiazole-2-thione
SMILESCc1ccc(S(=O)(=O)c2c[nH]cc2S(=O)(=O)Cc2n[nH]c(=S)s2)cc1
InChIInChI=1S/C14H13N3O4S4/c1-9-2-4-10(5-3-9)25(20,21)12-7-15-6-11(12)24(18,19)8-13-16-17-14(22)23-13/h2-7,15H,8H2,1H3,(H,17,22)
InChIKeyTWNLYLPYUWJYHY-UHFFFAOYSA-N
MW415.54 g/mol
LogP2.64
Rot. Bonds5

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

5-[[4-(4-methylphenyl)sulfonyl-1H-pyrrol-3-yl]sulfonylmethyl]-3H-1,3,4-thiadiazole-2-thione (PubChem CID 42632071) has the molecular formula C14H13N3O4S4 and a molecular weight of 415.54 g/mol. Its IUPAC name is 5-[[4-(4-methylphenyl)sulfonyl-1H-pyrrol-3-yl]sulfonylmethyl]-3H-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-[[4-(4-methylphenyl)sulfonyl-1H-pyrrol-3-yl]sulfonylmethyl]-3H-1,3,4-thiadiazole-2-thione
PubChem CID42632071
Molecular FormulaC14H13N3O4S4
Molecular Weight415.54 g/mol
Exact Mass414.98
IUPAC Name5-[[4-(4-methylphenyl)sulfonyl-1H-pyrrol-3-yl]sulfonylmethyl]-3H-1,3,4-thiadiazole-2-thione
SMILESCc1ccc(S(=O)(=O)c2c[nH]cc2S(=O)(=O)Cc2n[nH]c(=S)s2)cc1
InChIInChI=1S/C14H13N3O4S4/c1-9-2-4-10(5-3-9)25(20,21)12-7-15-6-11(12)24(18,19)8-13-16-17-14(22)23-13/h2-7,15H,8H2,1H3,(H,17,22)
InChIKeyTWNLYLPYUWJYHY-UHFFFAOYSA-N
XLogP2.64
TPSA112.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 52.64
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-(4-methylphenyl)sulfonyl-1H-pyrrol-3-yl]sulfonylmethyl]-3H-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-[[4-(4-methylphenyl)sulfonyl-1H-pyrrol-3-yl]sulfonylmethyl]-3H-1,3,4-thiadiazole-2-thione (CID 42632071) is 5-[[4-(4-methylphenyl)sulfonyl-1H-pyrrol-3-yl]sulfonylmethyl]-3H-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-[[4-(4-methylphenyl)sulfonyl-1H-pyrrol-3-yl]sulfonylmethyl]-3H-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-[[4-(4-methylphenyl)sulfonyl-1H-pyrrol-3-yl]sulfonylmethyl]-3H-1,3,4-thiadiazole-2-thione is Cc1ccc(S(=O)(=O)c2c[nH]cc2S(=O)(=O)Cc2n[nH]c(=S)s2)cc1.
What is the InChIKey of 5-[[4-(4-methylphenyl)sulfonyl-1H-pyrrol-3-yl]sulfonylmethyl]-3H-1,3,4-thiadiazole-2-thione?
The InChIKey is TWNLYLPYUWJYHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O4S4/c1-9-2-4-10(5-3-9)25(20,21)12-7-15-6-11(12)24(18,19)8-13-16-17-14(22)23-13/h2-7,15H,8H2,1H3,(H,17,22).
What are the key properties of 5-[[4-(4-methylphenyl)sulfonyl-1H-pyrrol-3-yl]sulfonylmethyl]-3H-1,3,4-thiadiazole-2-thione?
5-[[4-(4-methylphenyl)sulfonyl-1H-pyrrol-3-yl]sulfonylmethyl]-3H-1,3,4-thiadiazole-2-thione has a molecular weight of 415.54 g/mol, XLogP of 2.64, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(4-methylphenyl)sulfonyl-1H-pyrrol-3-yl]sulfonylmethyl]-3H-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 42632071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).