N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetamide

C14H14N4O2S4 — CID 2229787

IUPACN-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetamide
SMILESCCOc1ccc2nc(NC(=O)CSc3nc(SC)ns3)sc2c1
InChIInChI=1S/C14H14N4O2S4/c1-3-20-8-4-5-9-10(6-8)23-12(15-9)16-11(19)7-22-14-17-13(21-2)18-24-14/h4-6H,3,7H2,1-2H3,(H,15,16,19)
InChIKeyKHYJJEFWVGTYOW-UHFFFAOYSA-N
MW398.56 g/mol
LogP4.00
Rot. Bonds7

About N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetamide

N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetamide (PubChem CID 2229787) has the molecular formula C14H14N4O2S4 and a molecular weight of 398.56 g/mol. Its IUPAC name is N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetamide
PubChem CID2229787
Molecular FormulaC14H14N4O2S4
Molecular Weight398.56 g/mol
Exact Mass398.00
IUPAC NameN-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetamide
SMILESCCOc1ccc2nc(NC(=O)CSc3nc(SC)ns3)sc2c1
InChIInChI=1S/C14H14N4O2S4/c1-3-20-8-4-5-9-10(6-8)23-12(15-9)16-11(19)7-22-14-17-13(21-2)18-24-14/h4-6H,3,7H2,1-2H3,(H,15,16,19)
InChIKeyKHYJJEFWVGTYOW-UHFFFAOYSA-N
XLogP4.00
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.56
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetamide?
The IUPAC name of N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetamide (CID 2229787) is N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetamide?
The canonical SMILES for N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetamide is CCOc1ccc2nc(NC(=O)CSc3nc(SC)ns3)sc2c1.
What is the InChIKey of N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetamide?
The InChIKey is KHYJJEFWVGTYOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O2S4/c1-3-20-8-4-5-9-10(6-8)23-12(15-9)16-11(19)7-22-14-17-13(21-2)18-24-14/h4-6H,3,7H2,1-2H3,(H,15,16,19).
What are the key properties of N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetamide?
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetamide has a molecular weight of 398.56 g/mol, XLogP of 4.00, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetamide is sourced from PubChem (CID 2229787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).