2-[[5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide

C20H17ClN4O2S2 — CID 3223861

IUPAC2-[[5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide
SMILESCOc1ccc(CNC(=O)CSc2nnc3scc(-c4ccc(Cl)cc4)n23)cc1
InChIInChI=1S/C20H17ClN4O2S2/c1-27-16-8-2-13(3-9-16)10-22-18(26)12-29-20-24-23-19-25(20)17(11-28-19)14-4-6-15(21)7-5-14/h2-9,11H,10,12H2,1H3,(H,22,26)
InChIKeyPLNAVWYUIHWIHH-UHFFFAOYSA-N
MW444.97 g/mol
LogP4.53
Rot. Bonds7

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

2-[[5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide (PubChem CID 3223861) has the molecular formula C20H17ClN4O2S2 and a molecular weight of 444.97 g/mol. Its IUPAC name is 2-[[5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[[5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide
PubChem CID3223861
Molecular FormulaC20H17ClN4O2S2
Molecular Weight444.97 g/mol
Exact Mass444.05
IUPAC Name2-[[5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide
SMILESCOc1ccc(CNC(=O)CSc2nnc3scc(-c4ccc(Cl)cc4)n23)cc1
InChIInChI=1S/C20H17ClN4O2S2/c1-27-16-8-2-13(3-9-16)10-22-18(26)12-29-20-24-23-19-25(20)17(11-28-19)14-4-6-15(21)7-5-14/h2-9,11H,10,12H2,1H3,(H,22,26)
InChIKeyPLNAVWYUIHWIHH-UHFFFAOYSA-N
XLogP4.53
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.97
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[5-(3-Methoxy-phenyl)-thiazolo[2,3-c][1,2,4]triazol-3-ylsulfanyl]-N-thiophen-2-ylmethyl-acetamide
CID 653106
N-(1,3-benzodioxol-5-ylmethyl)-2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]acetamide
CID 1085107
N-[(2H-1,3-benzodioxol-5-yl)methyl]-2-{[5-(4-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3]thiazol-3-yl]sulfanyl}acetamide
CID 1179274
N-(3-methoxyphenyl)-3-[(5-phenyl[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)thio]propanamide
CID 1281415
N-(1,3-benzodioxol-5-ylmethyl)-3-[(5-phenyl[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)thio]propanamide
CID 1281416
2-((5-(4-chlorophenyl)thiazolo[2,3-c][1,2,4]triazol-3-yl)thio)-N-(4-methoxyphenyl)acetamide
CID 1281418
2-(4-Fluorophenyl)-N-{2-[2-(4-methoxyphenyl)-[1,2,4]triazolo[3,2-B][1,3]thiazol-6-YL]ethyl}acetamide
CID 7243428
2-(4-Chlorophenyl)-N-{2-[2-(4-methoxyphenyl)-6-methyl-[1,2,4]triazolo[3,2-B][1,3]thiazol-5-YL]ethyl}acetamide
CID 16032648
N-(4-ethoxyphenyl)-2-((5-phenylthiazolo[2,3-c][1,2,4]triazol-3-yl)thio)acetamide
CID 1179262
2-{[5-(4-chlorophenyl)[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]thio}-N-(2-furylmethyl)acetamide
CID 1279853
N-(1,3-benzodioxol-5-ylmethyl)-2-{[5-(4-methylphenyl)[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]thio}acetamide
CID 2213077
2-(4-Chlorophenyl)-4-[[5-(2-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole
CID 2529706

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-[(4-methoxyphenyl)methyl]acetamide?
The IUPAC name of 2-[[5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide (CID 3223861) is 2-[[5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]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-[(4-methoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-[[5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide is COc1ccc(CNC(=O)CSc2nnc3scc(-c4ccc(Cl)cc4)n23)cc1.
What is the InChIKey of 2-[[5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide?
The InChIKey is PLNAVWYUIHWIHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O2S2/c1-27-16-8-2-13(3-9-16)10-22-18(26)12-29-20-24-23-19-25(20)17(11-28-19)14-4-6-15(21)7-5-14/h2-9,11H,10,12H2,1H3,(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-[(4-methoxyphenyl)methyl]acetamide?
2-[[5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide has a molecular weight of 444.97 g/mol, XLogP of 4.53, 7 rotatable bonds, 1 hydrogen bond donors, and 7 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-[(4-methoxyphenyl)methyl]acetamide is sourced from PubChem (CID 3223861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).