2-[[5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide

C20H15ClN4O3S2 — CID 1284151

IUPAC2-[[5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
SMILESO=C(CSc1nnc2scc(-c3ccc(Cl)cc3)n12)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C20H15ClN4O3S2/c21-13-3-1-12(2-4-13)15-10-29-19-23-24-20(25(15)19)30-11-18(26)22-14-5-6-16-17(9-14)28-8-7-27-16/h1-6,9-10H,7-8,11H2,(H,22,26)
InChIKeyNVHHVVYOSRXZSN-UHFFFAOYSA-N
MW458.95 g/mol
LogP4.61
Rot. Bonds5

About 2-[[5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide

2-[[5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide (PubChem CID 1284151) has the molecular formula C20H15ClN4O3S2 and a molecular weight of 458.95 g/mol. Its IUPAC name is 2-[[5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide.

Molecular Properties

Compound Name2-[[5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
PubChem CID1284151
Molecular FormulaC20H15ClN4O3S2
Molecular Weight458.95 g/mol
Exact Mass458.03
IUPAC Name2-[[5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
SMILESO=C(CSc1nnc2scc(-c3ccc(Cl)cc3)n12)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C20H15ClN4O3S2/c21-13-3-1-12(2-4-13)15-10-29-19-23-24-20(25(15)19)30-11-18(26)22-14-5-6-16-17(9-14)28-8-7-27-16/h1-6,9-10H,7-8,11H2,(H,22,26)
InChIKeyNVHHVVYOSRXZSN-UHFFFAOYSA-N
XLogP4.61
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.95
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
The IUPAC name of 2-[[5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide (CID 1284151) is 2-[[5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide.
What is the SMILES notation for 2-[[5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
The canonical SMILES for 2-[[5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide is O=C(CSc1nnc2scc(-c3ccc(Cl)cc3)n12)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of 2-[[5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
The InChIKey is NVHHVVYOSRXZSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN4O3S2/c21-13-3-1-12(2-4-13)15-10-29-19-23-24-20(25(15)19)30-11-18(26)22-14-5-6-16-17(9-14)28-8-7-27-16/h1-6,9-10H,7-8,11H2,(H,22,26).
What are the key properties of 2-[[5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
2-[[5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide has a molecular weight of 458.95 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide is sourced from PubChem (CID 1284151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).