N-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide

C13H13ClN4O2S2 — CID 2197726

IUPACN-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide
SMILESCCC(=O)Nc1nnc(SCC(=O)Nc2cccc(Cl)c2)s1
InChIInChI=1S/C13H13ClN4O2S2/c1-2-10(19)16-12-17-18-13(22-12)21-7-11(20)15-9-5-3-4-8(14)6-9/h3-6H,2,7H2,1H3,(H,15,20)(H,16,17,19)
InChIKeyWUDZJXLGMJGQKU-UHFFFAOYSA-N
MW356.86 g/mol
LogP3.27
Rot. Bonds6

About N-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide

N-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide (PubChem CID 2197726) has the molecular formula C13H13ClN4O2S2 and a molecular weight of 356.86 g/mol. Its IUPAC name is N-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide.

Molecular Properties

Compound NameN-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide
PubChem CID2197726
Molecular FormulaC13H13ClN4O2S2
Molecular Weight356.86 g/mol
Exact Mass356.02
IUPAC NameN-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide
SMILESCCC(=O)Nc1nnc(SCC(=O)Nc2cccc(Cl)c2)s1
InChIInChI=1S/C13H13ClN4O2S2/c1-2-10(19)16-12-17-18-13(22-12)21-7-11(20)15-9-5-3-4-8(14)6-9/h3-6H,2,7H2,1H3,(H,15,20)(H,16,17,19)
InChIKeyWUDZJXLGMJGQKU-UHFFFAOYSA-N
XLogP3.27
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.86
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

1-(4-Chlorophenyl)-3-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)urea
CID 7587485
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-chlorophenyl)acetamide
CID 839075
N-(4-chlorophenyl)-N'-[(2E)-5-ethyl-1,3,4-thiadiazol-2(3H)-ylidene]butanediamide
CID 1400163
Succinamide, N-(p-chlorophenyl)-N'-(5-isopropyl-1,3,4-thiadiazol-2-yl)-
CID 1401153
N-(5-((2-oxo-2-(phenylamino)ethyl)thio)-1,3,4-thiadiazol-2-yl)cyclopropanecarboxamide
CID 1470577
N-[5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methylbutanamide
CID 3220493
N-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-methylbutanamide
CID 5091069
N-methyl-2-[[5-(phenylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7385462
N-[5-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide
CID 8483105
N-[5-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide
CID 8483165
N-{5-[(4-Chlorophenyl)(ethyl)sulfamoyl]-1,3,4-thiadiazol-2-YL}-2-methylpropanamide
CID 16017608
2-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-methylamino]-N-(2-chlorophenyl)acetamide
CID 8633568

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide?
The IUPAC name of N-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide (CID 2197726) is N-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide.
What is the SMILES notation for N-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide?
The canonical SMILES for N-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide is CCC(=O)Nc1nnc(SCC(=O)Nc2cccc(Cl)c2)s1.
What is the InChIKey of N-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide?
The InChIKey is WUDZJXLGMJGQKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4O2S2/c1-2-10(19)16-12-17-18-13(22-12)21-7-11(20)15-9-5-3-4-8(14)6-9/h3-6H,2,7H2,1H3,(H,15,20)(H,16,17,19).
What are the key properties of N-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide?
N-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide has a molecular weight of 356.86 g/mol, XLogP of 3.27, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide is sourced from PubChem (CID 2197726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).