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

C16H20N4O4S3 — CID 3991937

IUPACN-(1,1-dioxothiolan-3-yl)-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESCCOc1ccccc1Nc1nnc(SCC(=O)NC2CCS(=O)(=O)C2)s1
InChIInChI=1S/C16H20N4O4S3/c1-2-24-13-6-4-3-5-12(13)18-15-19-20-16(26-15)25-9-14(21)17-11-7-8-27(22,23)10-11/h3-6,11H,2,7-10H2,1H3,(H,17,21)(H,18,19)
InChIKeyGUUULNCVKBDAFH-UHFFFAOYSA-N
MW428.56 g/mol
LogP2.08
Rot. Bonds8

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

N-(1,1-dioxothiolan-3-yl)-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (PubChem CID 3991937) has the molecular formula C16H20N4O4S3 and a molecular weight of 428.56 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
PubChem CID3991937
Molecular FormulaC16H20N4O4S3
Molecular Weight428.56 g/mol
Exact Mass428.06
IUPAC NameN-(1,1-dioxothiolan-3-yl)-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESCCOc1ccccc1Nc1nnc(SCC(=O)NC2CCS(=O)(=O)C2)s1
InChIInChI=1S/C16H20N4O4S3/c1-2-24-13-6-4-3-5-12(13)18-15-19-20-16(26-15)25-9-14(21)17-11-7-8-27(22,23)10-11/h3-6,11H,2,7-10H2,1H3,(H,17,21)(H,18,19)
InChIKeyGUUULNCVKBDAFH-UHFFFAOYSA-N
XLogP2.08
TPSA110.28 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.56
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (CID 3991937) is N-(1,1-dioxothiolan-3-yl)-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is CCOc1ccccc1Nc1nnc(SCC(=O)NC2CCS(=O)(=O)C2)s1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is GUUULNCVKBDAFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O4S3/c1-2-24-13-6-4-3-5-12(13)18-15-19-20-16(26-15)25-9-14(21)17-11-7-8-27(22,23)10-11/h3-6,11H,2,7-10H2,1H3,(H,17,21)(H,18,19).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
N-(1,1-dioxothiolan-3-yl)-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 428.56 g/mol, XLogP of 2.08, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 3991937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).