2-(4-methylphenyl)sulfanyl-N-[5-[2-(4-methylphenyl)sulfonylethyl]-1,3,4-thiadiazol-2-yl]acetamide

C20H21N3O3S3 — CID 3491218

IUPAC2-(4-methylphenyl)sulfanyl-N-[5-[2-(4-methylphenyl)sulfonylethyl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESCc1ccc(SCC(=O)Nc2nnc(CCS(=O)(=O)c3ccc(C)cc3)s2)cc1
InChIInChI=1S/C20H21N3O3S3/c1-14-3-7-16(8-4-14)27-13-18(24)21-20-23-22-19(28-20)11-12-29(25,26)17-9-5-15(2)6-10-17/h3-10H,11-13H2,1-2H3,(H,21,23,24)
InChIKeyHLCQTMKUZGEYSP-UHFFFAOYSA-N
MW447.61 g/mol
LogP3.90
Rot. Bonds8

About 2-(4-methylphenyl)sulfanyl-N-[5-[2-(4-methylphenyl)sulfonylethyl]-1,3,4-thiadiazol-2-yl]acetamide

2-(4-methylphenyl)sulfanyl-N-[5-[2-(4-methylphenyl)sulfonylethyl]-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 3491218) has the molecular formula C20H21N3O3S3 and a molecular weight of 447.61 g/mol. Its IUPAC name is 2-(4-methylphenyl)sulfanyl-N-[5-[2-(4-methylphenyl)sulfonylethyl]-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-(4-methylphenyl)sulfanyl-N-[5-[2-(4-methylphenyl)sulfonylethyl]-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID3491218
Molecular FormulaC20H21N3O3S3
Molecular Weight447.61 g/mol
Exact Mass447.07
IUPAC Name2-(4-methylphenyl)sulfanyl-N-[5-[2-(4-methylphenyl)sulfonylethyl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESCc1ccc(SCC(=O)Nc2nnc(CCS(=O)(=O)c3ccc(C)cc3)s2)cc1
InChIInChI=1S/C20H21N3O3S3/c1-14-3-7-16(8-4-14)27-13-18(24)21-20-23-22-19(28-20)11-12-29(25,26)17-9-5-15(2)6-10-17/h3-10H,11-13H2,1-2H3,(H,21,23,24)
InChIKeyHLCQTMKUZGEYSP-UHFFFAOYSA-N
XLogP3.90
TPSA89.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.61
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)sulfanyl-N-[5-[2-(4-methylphenyl)sulfonylethyl]-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of 2-(4-methylphenyl)sulfanyl-N-[5-[2-(4-methylphenyl)sulfonylethyl]-1,3,4-thiadiazol-2-yl]acetamide (CID 3491218) is 2-(4-methylphenyl)sulfanyl-N-[5-[2-(4-methylphenyl)sulfonylethyl]-1,3,4-thiadiazol-2-yl]acetamide.
What is the SMILES notation for 2-(4-methylphenyl)sulfanyl-N-[5-[2-(4-methylphenyl)sulfonylethyl]-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for 2-(4-methylphenyl)sulfanyl-N-[5-[2-(4-methylphenyl)sulfonylethyl]-1,3,4-thiadiazol-2-yl]acetamide is Cc1ccc(SCC(=O)Nc2nnc(CCS(=O)(=O)c3ccc(C)cc3)s2)cc1.
What is the InChIKey of 2-(4-methylphenyl)sulfanyl-N-[5-[2-(4-methylphenyl)sulfonylethyl]-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is HLCQTMKUZGEYSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S3/c1-14-3-7-16(8-4-14)27-13-18(24)21-20-23-22-19(28-20)11-12-29(25,26)17-9-5-15(2)6-10-17/h3-10H,11-13H2,1-2H3,(H,21,23,24).
What are the key properties of 2-(4-methylphenyl)sulfanyl-N-[5-[2-(4-methylphenyl)sulfonylethyl]-1,3,4-thiadiazol-2-yl]acetamide?
2-(4-methylphenyl)sulfanyl-N-[5-[2-(4-methylphenyl)sulfonylethyl]-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 447.61 g/mol, XLogP of 3.90, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)sulfanyl-N-[5-[2-(4-methylphenyl)sulfonylethyl]-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 3491218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).