N-[5-[2-(2-chlorophenyl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]-N-cyclopropylacetamide

C15H16ClN3OS2 — CID 60603393

IUPACN-[5-[2-(2-chlorophenyl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]-N-cyclopropylacetamide
SMILESCC(=O)N(c1nnc(SCCc2ccccc2Cl)s1)C1CC1
InChIInChI=1S/C15H16ClN3OS2/c1-10(20)19(12-6-7-12)14-17-18-15(22-14)21-9-8-11-4-2-3-5-13(11)16/h2-5,12H,6-9H2,1H3
InChIKeyYLGOMNSDWONVNB-UHFFFAOYSA-N
MW353.90 g/mol
LogP4.04
Rot. Bonds6

About N-[5-[2-(2-chlorophenyl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]-N-cyclopropylacetamide

N-[5-[2-(2-chlorophenyl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]-N-cyclopropylacetamide (PubChem CID 60603393) has the molecular formula C15H16ClN3OS2 and a molecular weight of 353.90 g/mol. Its IUPAC name is N-[5-[2-(2-chlorophenyl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]-N-cyclopropylacetamide.

Molecular Properties

Compound NameN-[5-[2-(2-chlorophenyl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]-N-cyclopropylacetamide
PubChem CID60603393
Molecular FormulaC15H16ClN3OS2
Molecular Weight353.90 g/mol
Exact Mass353.04
IUPAC NameN-[5-[2-(2-chlorophenyl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]-N-cyclopropylacetamide
SMILESCC(=O)N(c1nnc(SCCc2ccccc2Cl)s1)C1CC1
InChIInChI=1S/C15H16ClN3OS2/c1-10(20)19(12-6-7-12)14-17-18-15(22-14)21-9-8-11-4-2-3-5-13(11)16/h2-5,12H,6-9H2,1H3
InChIKeyYLGOMNSDWONVNB-UHFFFAOYSA-N
XLogP4.04
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.90
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(2-chlorophenyl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]-N-cyclopropylacetamide?
The IUPAC name of N-[5-[2-(2-chlorophenyl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]-N-cyclopropylacetamide (CID 60603393) is N-[5-[2-(2-chlorophenyl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]-N-cyclopropylacetamide.
What is the SMILES notation for N-[5-[2-(2-chlorophenyl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]-N-cyclopropylacetamide?
The canonical SMILES for N-[5-[2-(2-chlorophenyl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]-N-cyclopropylacetamide is CC(=O)N(c1nnc(SCCc2ccccc2Cl)s1)C1CC1.
What is the InChIKey of N-[5-[2-(2-chlorophenyl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]-N-cyclopropylacetamide?
The InChIKey is YLGOMNSDWONVNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3OS2/c1-10(20)19(12-6-7-12)14-17-18-15(22-14)21-9-8-11-4-2-3-5-13(11)16/h2-5,12H,6-9H2,1H3.
What are the key properties of N-[5-[2-(2-chlorophenyl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]-N-cyclopropylacetamide?
N-[5-[2-(2-chlorophenyl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]-N-cyclopropylacetamide has a molecular weight of 353.90 g/mol, XLogP of 4.04, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(2-chlorophenyl)ethylsulfanyl]-1,3,4-thiadiazol-2-yl]-N-cyclopropylacetamide is sourced from PubChem (CID 60603393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).