4-[(5-methyl-1,3,4-thiadiazol-2-yl)methylsulfonyl]aniline;4-[(5-methyl-1,3,4-thiadiazol-2-yl)methylsulfonyl]phenol

C20H21N5O5S4 — CID 162153896

IUPAC4-[(5-methyl-1,3,4-thiadiazol-2-yl)methylsulfonyl]aniline;4-[(5-methyl-1,3,4-thiadiazol-2-yl)methylsulfonyl]phenol
SMILESCc1nnc(CS(=O)(=O)c2ccc(N)cc2)s1.Cc1nnc(CS(=O)(=O)c2ccc(O)cc2)s1
InChIInChI=1S/C10H11N3O2S2.C10H10N2O3S2/c1-7-12-13-10(16-7)6-17(14,15)9-4-2-8(11)3-5-9;1-7-11-12-10(16-7)6-17(14,15)9-4-2-8(13)3-5-9/h2-5H,6,11H2,1H3;2-5,13H,6H2,1H3
InChIKeyZLOKXEQELTVEHB-UHFFFAOYSA-N
MW539.69 g/mol
LogP2.93
Rot. Bonds6

About 4-[(5-methyl-1,3,4-thiadiazol-2-yl)methylsulfonyl]aniline;4-[(5-methyl-1,3,4-thiadiazol-2-yl)methylsulfonyl]phenol

4-[(5-methyl-1,3,4-thiadiazol-2-yl)methylsulfonyl]aniline;4-[(5-methyl-1,3,4-thiadiazol-2-yl)methylsulfonyl]phenol (PubChem CID 162153896) has the molecular formula C20H21N5O5S4 and a molecular weight of 539.69 g/mol. Its IUPAC name is 4-[(5-methyl-1,3,4-thiadiazol-2-yl)methylsulfonyl]aniline;4-[(5-methyl-1,3,4-thiadiazol-2-yl)methylsulfonyl]phenol.

Molecular Properties

Compound Name4-[(5-methyl-1,3,4-thiadiazol-2-yl)methylsulfonyl]aniline;4-[(5-methyl-1,3,4-thiadiazol-2-yl)methylsulfonyl]phenol
PubChem CID162153896
Molecular FormulaC20H21N5O5S4
Molecular Weight539.69 g/mol
Exact Mass539.04
IUPAC Name4-[(5-methyl-1,3,4-thiadiazol-2-yl)methylsulfonyl]aniline;4-[(5-methyl-1,3,4-thiadiazol-2-yl)methylsulfonyl]phenol
SMILESCc1nnc(CS(=O)(=O)c2ccc(N)cc2)s1.Cc1nnc(CS(=O)(=O)c2ccc(O)cc2)s1
InChIInChI=1S/C10H11N3O2S2.C10H10N2O3S2/c1-7-12-13-10(16-7)6-17(14,15)9-4-2-8(11)3-5-9;1-7-11-12-10(16-7)6-17(14,15)9-4-2-8(13)3-5-9/h2-5H,6,11H2,1H3;2-5,13H,6H2,1H3
InChIKeyZLOKXEQELTVEHB-UHFFFAOYSA-N
XLogP2.93
TPSA166.09 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.69
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-methyl-1,3,4-thiadiazol-2-yl)methylsulfonyl]aniline;4-[(5-methyl-1,3,4-thiadiazol-2-yl)methylsulfonyl]phenol?
The IUPAC name of 4-[(5-methyl-1,3,4-thiadiazol-2-yl)methylsulfonyl]aniline;4-[(5-methyl-1,3,4-thiadiazol-2-yl)methylsulfonyl]phenol (CID 162153896) is 4-[(5-methyl-1,3,4-thiadiazol-2-yl)methylsulfonyl]aniline;4-[(5-methyl-1,3,4-thiadiazol-2-yl)methylsulfonyl]phenol.
What is the SMILES notation for 4-[(5-methyl-1,3,4-thiadiazol-2-yl)methylsulfonyl]aniline;4-[(5-methyl-1,3,4-thiadiazol-2-yl)methylsulfonyl]phenol?
The canonical SMILES for 4-[(5-methyl-1,3,4-thiadiazol-2-yl)methylsulfonyl]aniline;4-[(5-methyl-1,3,4-thiadiazol-2-yl)methylsulfonyl]phenol is Cc1nnc(CS(=O)(=O)c2ccc(N)cc2)s1.Cc1nnc(CS(=O)(=O)c2ccc(O)cc2)s1.
What is the InChIKey of 4-[(5-methyl-1,3,4-thiadiazol-2-yl)methylsulfonyl]aniline;4-[(5-methyl-1,3,4-thiadiazol-2-yl)methylsulfonyl]phenol?
The InChIKey is ZLOKXEQELTVEHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O2S2.C10H10N2O3S2/c1-7-12-13-10(16-7)6-17(14,15)9-4-2-8(11)3-5-9;1-7-11-12-10(16-7)6-17(14,15)9-4-2-8(13)3-5-9/h2-5H,6,11H2,1H3;2-5,13H,6H2,1H3.
What are the key properties of 4-[(5-methyl-1,3,4-thiadiazol-2-yl)methylsulfonyl]aniline;4-[(5-methyl-1,3,4-thiadiazol-2-yl)methylsulfonyl]phenol?
4-[(5-methyl-1,3,4-thiadiazol-2-yl)methylsulfonyl]aniline;4-[(5-methyl-1,3,4-thiadiazol-2-yl)methylsulfonyl]phenol has a molecular weight of 539.69 g/mol, XLogP of 2.93, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-methyl-1,3,4-thiadiazol-2-yl)methylsulfonyl]aniline;4-[(5-methyl-1,3,4-thiadiazol-2-yl)methylsulfonyl]phenol is sourced from PubChem (CID 162153896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).