3-[[5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]-N-(2-phenylethyl)propanamide

C21H19ClN4OS2 — CID 1179278

IUPAC3-[[5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]-N-(2-phenylethyl)propanamide
SMILESO=C(CCSc1nnc2scc(-c3ccc(Cl)cc3)n12)NCCc1ccccc1
InChIInChI=1S/C21H19ClN4OS2/c22-17-8-6-16(7-9-17)18-14-29-21-25-24-20(26(18)21)28-13-11-19(27)23-12-10-15-4-2-1-3-5-15/h1-9,14H,10-13H2,(H,23,27)
InChIKeyFBZWRKZONPDDMM-UHFFFAOYSA-N
MW443.00 g/mol
LogP4.95
Rot. Bonds8

About 3-[[5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]-N-(2-phenylethyl)propanamide

3-[[5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]-N-(2-phenylethyl)propanamide (PubChem CID 1179278) has the molecular formula C21H19ClN4OS2 and a molecular weight of 443.00 g/mol. Its IUPAC name is 3-[[5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]-N-(2-phenylethyl)propanamide.

Molecular Properties

Compound Name3-[[5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]-N-(2-phenylethyl)propanamide
PubChem CID1179278
Molecular FormulaC21H19ClN4OS2
Molecular Weight443.00 g/mol
Exact Mass442.07
IUPAC Name3-[[5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]-N-(2-phenylethyl)propanamide
SMILESO=C(CCSc1nnc2scc(-c3ccc(Cl)cc3)n12)NCCc1ccccc1
InChIInChI=1S/C21H19ClN4OS2/c22-17-8-6-16(7-9-17)18-14-29-21-25-24-20(26(18)21)28-13-11-19(27)23-12-10-15-4-2-1-3-5-15/h1-9,14H,10-13H2,(H,23,27)
InChIKeyFBZWRKZONPDDMM-UHFFFAOYSA-N
XLogP4.95
TPSA59.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.00
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]-N-(2-phenylethyl)propanamide?
The IUPAC name of 3-[[5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]-N-(2-phenylethyl)propanamide (CID 1179278) is 3-[[5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]-N-(2-phenylethyl)propanamide.
What is the SMILES notation for 3-[[5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]-N-(2-phenylethyl)propanamide?
The canonical SMILES for 3-[[5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]-N-(2-phenylethyl)propanamide is O=C(CCSc1nnc2scc(-c3ccc(Cl)cc3)n12)NCCc1ccccc1.
What is the InChIKey of 3-[[5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]-N-(2-phenylethyl)propanamide?
The InChIKey is FBZWRKZONPDDMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4OS2/c22-17-8-6-16(7-9-17)18-14-29-21-25-24-20(26(18)21)28-13-11-19(27)23-12-10-15-4-2-1-3-5-15/h1-9,14H,10-13H2,(H,23,27).
What are the key properties of 3-[[5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]-N-(2-phenylethyl)propanamide?
3-[[5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]-N-(2-phenylethyl)propanamide has a molecular weight of 443.00 g/mol, XLogP of 4.95, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]-N-(2-phenylethyl)propanamide is sourced from PubChem (CID 1179278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).