N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide

C13H12N4O4S2 — CID 1317186

IUPACN-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
SMILESCCc1nnc(NC(=O)CN2C(=O)c3ccccc3S2(=O)=O)s1
InChIInChI=1S/C13H12N4O4S2/c1-2-11-15-16-13(22-11)14-10(18)7-17-12(19)8-5-3-4-6-9(8)23(17,20)21/h3-6H,2,7H2,1H3,(H,14,16,18)
InChIKeyPTOCRBNMWIXUJH-UHFFFAOYSA-N
MW352.40 g/mol
LogP0.88
Rot. Bonds4

About N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide

N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide (PubChem CID 1317186) has the molecular formula C13H12N4O4S2 and a molecular weight of 352.40 g/mol. Its IUPAC name is N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound NameN-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
PubChem CID1317186
Molecular FormulaC13H12N4O4S2
Molecular Weight352.40 g/mol
Exact Mass352.03
IUPAC NameN-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
SMILESCCc1nnc(NC(=O)CN2C(=O)c3ccccc3S2(=O)=O)s1
InChIInChI=1S/C13H12N4O4S2/c1-2-11-15-16-13(22-11)14-10(18)7-17-12(19)8-5-3-4-6-9(8)23(17,20)21/h3-6H,2,7H2,1H3,(H,14,16,18)
InChIKeyPTOCRBNMWIXUJH-UHFFFAOYSA-N
XLogP0.88
TPSA109.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.40
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(5-methyl-1,3,4-thiadiazol-2-yl)-4-piperidin-1-ylsulfonylbenzamide
CID 1547913
4-(4-Benzyl-piperazine-1-sulfonyl)-N-(5-ethyl-[1,3,4]thiadiazol-2-yl)-benzamide
CID 650132
2-(1,3-dioxoisoindol-2-yl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide
CID 659438
2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-[5-(propan-2-yl)-1,3,4-thiadiazol-2-yl]acetamide
CID 715668
4-(dimethylsulfamoyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
CID 745411
2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-(5-isobutyl-1,3,4-thiadiazol-2-yl)acetamide
CID 895804
2-(1,1-dioxido-3-oxo-1,2-benzisothiazol-2(3H)-yl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 975236
3-(diethylsulfamoyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
CID 1117931
2-(1,3-dioxoisoindol-2-yl)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)acetamide
CID 1293023
2-(1,1-dioxido-3-oxo-1,2-benzisothiazol-2(3H)-yl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)acetamide
CID 1534406
N-[1-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-3-(diethylsulfamoyl)benzamide
CID 2997694
4-[bis(2-methoxyethyl)sulfamoyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)benzamide
CID 5070084

Frequently Asked Questions

What is the IUPAC name of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide?
The IUPAC name of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide (CID 1317186) is N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide.
What is the SMILES notation for N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide?
The canonical SMILES for N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide is CCc1nnc(NC(=O)CN2C(=O)c3ccccc3S2(=O)=O)s1.
What is the InChIKey of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide?
The InChIKey is PTOCRBNMWIXUJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O4S2/c1-2-11-15-16-13(22-11)14-10(18)7-17-12(19)8-5-3-4-6-9(8)23(17,20)21/h3-6H,2,7H2,1H3,(H,14,16,18).
What are the key properties of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide?
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide has a molecular weight of 352.40 g/mol, XLogP of 0.88, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 1317186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).