2-[[5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone

C21H21ClN4O2S2 — CID 2200145

IUPAC2-[[5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCOCCn1c(C)cc(C(=O)CSc2nnc3scc(-c4ccc(Cl)cc4)n23)c1C
InChIInChI=1S/C21H21ClN4O2S2/c1-13-10-17(14(2)25(13)8-9-28-3)19(27)12-30-21-24-23-20-26(21)18(11-29-20)15-4-6-16(22)7-5-15/h4-7,10-11H,8-9,12H2,1-3H3
InChIKeyDUSCWAXXNPPWMX-UHFFFAOYSA-N
MW461.01 g/mol
LogP5.15
Rot. Bonds8

About 2-[[5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone

2-[[5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone (PubChem CID 2200145) has the molecular formula C21H21ClN4O2S2 and a molecular weight of 461.01 g/mol. Its IUPAC name is 2-[[5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone.

Molecular Properties

Compound Name2-[[5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone
PubChem CID2200145
Molecular FormulaC21H21ClN4O2S2
Molecular Weight461.01 g/mol
Exact Mass460.08
IUPAC Name2-[[5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCOCCn1c(C)cc(C(=O)CSc2nnc3scc(-c4ccc(Cl)cc4)n23)c1C
InChIInChI=1S/C21H21ClN4O2S2/c1-13-10-17(14(2)25(13)8-9-28-3)19(27)12-30-21-24-23-20-26(21)18(11-29-20)15-4-6-16(22)7-5-15/h4-7,10-11H,8-9,12H2,1-3H3
InChIKeyDUSCWAXXNPPWMX-UHFFFAOYSA-N
XLogP5.15
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.01
LogP ≤ 55.15
H-Bond Donors ≤ 50
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]-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The IUPAC name of 2-[[5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone (CID 2200145) is 2-[[5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone.
What is the SMILES notation for 2-[[5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The canonical SMILES for 2-[[5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone is COCCn1c(C)cc(C(=O)CSc2nnc3scc(-c4ccc(Cl)cc4)n23)c1C.
What is the InChIKey of 2-[[5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The InChIKey is DUSCWAXXNPPWMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O2S2/c1-13-10-17(14(2)25(13)8-9-28-3)19(27)12-30-21-24-23-20-26(21)18(11-29-20)15-4-6-16(22)7-5-15/h4-7,10-11H,8-9,12H2,1-3H3.
What are the key properties of 2-[[5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone?
2-[[5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone has a molecular weight of 461.01 g/mol, XLogP of 5.15, 8 rotatable bonds, 0 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]-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone is sourced from PubChem (CID 2200145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).