5-(2-fluoroanilino)-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-1,3,4-thiadiazole-2-thione

C20H22FN5O2S3 — CID 2428071

IUPAC5-(2-fluoroanilino)-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-1,3,4-thiadiazole-2-thione
SMILESCc1ccc(S(=O)(=O)N2CCN(Cn3nc(Nc4ccccc4F)sc3=S)CC2)cc1
InChIInChI=1S/C20H22FN5O2S3/c1-15-6-8-16(9-7-15)31(27,28)25-12-10-24(11-13-25)14-26-20(29)30-19(23-26)22-18-5-3-2-4-17(18)21/h2-9H,10-14H2,1H3,(H,22,23)
InChIKeyPLSVUPYYPTVXRD-UHFFFAOYSA-N
MW479.63 g/mol
LogP3.83
Rot. Bonds6

About 5-(2-fluoroanilino)-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-1,3,4-thiadiazole-2-thione

5-(2-fluoroanilino)-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-1,3,4-thiadiazole-2-thione (PubChem CID 2428071) has the molecular formula C20H22FN5O2S3 and a molecular weight of 479.63 g/mol. Its IUPAC name is 5-(2-fluoroanilino)-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-(2-fluoroanilino)-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-1,3,4-thiadiazole-2-thione
PubChem CID2428071
Molecular FormulaC20H22FN5O2S3
Molecular Weight479.63 g/mol
Exact Mass479.09
IUPAC Name5-(2-fluoroanilino)-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-1,3,4-thiadiazole-2-thione
SMILESCc1ccc(S(=O)(=O)N2CCN(Cn3nc(Nc4ccccc4F)sc3=S)CC2)cc1
InChIInChI=1S/C20H22FN5O2S3/c1-15-6-8-16(9-7-15)31(27,28)25-12-10-24(11-13-25)14-26-20(29)30-19(23-26)22-18-5-3-2-4-17(18)21/h2-9H,10-14H2,1H3,(H,22,23)
InChIKeyPLSVUPYYPTVXRD-UHFFFAOYSA-N
XLogP3.83
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.63
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-(2-fluoroanilino)-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-1,3,4-thiadiazole-2-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(2-fluoroanilino)-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-(2-fluoroanilino)-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-1,3,4-thiadiazole-2-thione (CID 2428071) is 5-(2-fluoroanilino)-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-(2-fluoroanilino)-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-(2-fluoroanilino)-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-1,3,4-thiadiazole-2-thione is Cc1ccc(S(=O)(=O)N2CCN(Cn3nc(Nc4ccccc4F)sc3=S)CC2)cc1.
What is the InChIKey of 5-(2-fluoroanilino)-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-1,3,4-thiadiazole-2-thione?
The InChIKey is PLSVUPYYPTVXRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN5O2S3/c1-15-6-8-16(9-7-15)31(27,28)25-12-10-24(11-13-25)14-26-20(29)30-19(23-26)22-18-5-3-2-4-17(18)21/h2-9H,10-14H2,1H3,(H,22,23).
What are the key properties of 5-(2-fluoroanilino)-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-1,3,4-thiadiazole-2-thione?
5-(2-fluoroanilino)-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-1,3,4-thiadiazole-2-thione has a molecular weight of 479.63 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-fluoroanilino)-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 2428071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).