2-[[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-thiadiazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide

C20H20N4O4S3 — CID 2887155

IUPAC2-[[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-thiadiazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
SMILESCOc1ccccc1NC(=O)CSc1nsc(SCC(=O)Nc2ccccc2OC)n1
InChIInChI=1S/C20H20N4O4S3/c1-27-15-9-5-3-7-13(15)21-17(25)11-29-19-23-20(31-24-19)30-12-18(26)22-14-8-4-6-10-16(14)28-2/h3-10H,11-12H2,1-2H3,(H,21,25)(H,22,26)
InChIKeyTWWWLESRFNEIBW-UHFFFAOYSA-N
MW476.61 g/mol
LogP4.02
Rot. Bonds10

About 2-[[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-thiadiazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide

2-[[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-thiadiazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide (PubChem CID 2887155) has the molecular formula C20H20N4O4S3 and a molecular weight of 476.61 g/mol. Its IUPAC name is 2-[[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-thiadiazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-thiadiazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
PubChem CID2887155
Molecular FormulaC20H20N4O4S3
Molecular Weight476.61 g/mol
Exact Mass476.06
IUPAC Name2-[[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-thiadiazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
SMILESCOc1ccccc1NC(=O)CSc1nsc(SCC(=O)Nc2ccccc2OC)n1
InChIInChI=1S/C20H20N4O4S3/c1-27-15-9-5-3-7-13(15)21-17(25)11-29-19-23-20(31-24-19)30-12-18(26)22-14-8-4-6-10-16(14)28-2/h3-10H,11-12H2,1-2H3,(H,21,25)(H,22,26)
InChIKeyTWWWLESRFNEIBW-UHFFFAOYSA-N
XLogP4.02
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.61
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-thiadiazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide?
The IUPAC name of 2-[[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-thiadiazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide (CID 2887155) is 2-[[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-thiadiazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-thiadiazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide?
The canonical SMILES for 2-[[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-thiadiazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide is COc1ccccc1NC(=O)CSc1nsc(SCC(=O)Nc2ccccc2OC)n1.
What is the InChIKey of 2-[[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-thiadiazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide?
The InChIKey is TWWWLESRFNEIBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O4S3/c1-27-15-9-5-3-7-13(15)21-17(25)11-29-19-23-20(31-24-19)30-12-18(26)22-14-8-4-6-10-16(14)28-2/h3-10H,11-12H2,1-2H3,(H,21,25)(H,22,26).
What are the key properties of 2-[[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-thiadiazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide?
2-[[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-thiadiazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide has a molecular weight of 476.61 g/mol, XLogP of 4.02, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-thiadiazol-3-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide is sourced from PubChem (CID 2887155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).