5-[[(4-aminophenyl)-dihydroxy-λ4-sulfanyl]amino]-1,3,4-thiadiazole-2-sulfonamide

C8H11N5O4S3 — CID 44581932

IUPAC5-[[(4-aminophenyl)-dihydroxy-λ4-sulfanyl]amino]-1,3,4-thiadiazole-2-sulfonamide
SMILESNc1ccc(S(O)(O)Nc2nnc(S(N)(=O)=O)s2)cc1
InChIInChI=1S/C8H11N5O4S3/c9-5-1-3-6(4-2-5)20(16,17)13-7-11-12-8(18-7)19(10,14)15/h1-4,16-17H,9H2,(H,11,13)(H2,10,14,15)
InChIKeySHKMLSMZQBYRIV-UHFFFAOYSA-N
MW337.41 g/mol
LogP0.90
Rot. Bonds4

About 5-[[(4-aminophenyl)-dihydroxy-λ4-sulfanyl]amino]-1,3,4-thiadiazole-2-sulfonamide

5-[[(4-aminophenyl)-dihydroxy-λ4-sulfanyl]amino]-1,3,4-thiadiazole-2-sulfonamide (PubChem CID 44581932) has the molecular formula C8H11N5O4S3 and a molecular weight of 337.41 g/mol. Its IUPAC name is 5-[[(4-aminophenyl)-dihydroxy-λ4-sulfanyl]amino]-1,3,4-thiadiazole-2-sulfonamide.

Molecular Properties

Compound Name5-[[(4-aminophenyl)-dihydroxy-λ4-sulfanyl]amino]-1,3,4-thiadiazole-2-sulfonamide
PubChem CID44581932
Molecular FormulaC8H11N5O4S3
Molecular Weight337.41 g/mol
Exact Mass337.00
IUPAC Name5-[[(4-aminophenyl)-dihydroxy-λ4-sulfanyl]amino]-1,3,4-thiadiazole-2-sulfonamide
SMILESNc1ccc(S(O)(O)Nc2nnc(S(N)(=O)=O)s2)cc1
InChIInChI=1S/C8H11N5O4S3/c9-5-1-3-6(4-2-5)20(16,17)13-7-11-12-8(18-7)19(10,14)15/h1-4,16-17H,9H2,(H,11,13)(H2,10,14,15)
InChIKeySHKMLSMZQBYRIV-UHFFFAOYSA-N
XLogP0.90
TPSA164.45 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.41
LogP ≤ 50.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[(4-aminophenyl)-dihydroxy-λ4-sulfanyl]amino]-1,3,4-thiadiazole-2-sulfonamide?
The IUPAC name of 5-[[(4-aminophenyl)-dihydroxy-λ4-sulfanyl]amino]-1,3,4-thiadiazole-2-sulfonamide (CID 44581932) is 5-[[(4-aminophenyl)-dihydroxy-λ4-sulfanyl]amino]-1,3,4-thiadiazole-2-sulfonamide.
What is the SMILES notation for 5-[[(4-aminophenyl)-dihydroxy-λ4-sulfanyl]amino]-1,3,4-thiadiazole-2-sulfonamide?
The canonical SMILES for 5-[[(4-aminophenyl)-dihydroxy-λ4-sulfanyl]amino]-1,3,4-thiadiazole-2-sulfonamide is Nc1ccc(S(O)(O)Nc2nnc(S(N)(=O)=O)s2)cc1.
What is the InChIKey of 5-[[(4-aminophenyl)-dihydroxy-λ4-sulfanyl]amino]-1,3,4-thiadiazole-2-sulfonamide?
The InChIKey is SHKMLSMZQBYRIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N5O4S3/c9-5-1-3-6(4-2-5)20(16,17)13-7-11-12-8(18-7)19(10,14)15/h1-4,16-17H,9H2,(H,11,13)(H2,10,14,15).
What are the key properties of 5-[[(4-aminophenyl)-dihydroxy-λ4-sulfanyl]amino]-1,3,4-thiadiazole-2-sulfonamide?
5-[[(4-aminophenyl)-dihydroxy-λ4-sulfanyl]amino]-1,3,4-thiadiazole-2-sulfonamide has a molecular weight of 337.41 g/mol, XLogP of 0.90, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(4-aminophenyl)-dihydroxy-λ4-sulfanyl]amino]-1,3,4-thiadiazole-2-sulfonamide is sourced from PubChem (CID 44581932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).