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

C23H26N4O2S2 — CID 2214605

IUPAC2-[[5-(3,4-dimethylphenyl)-[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(C)c(C)c4)n23)c1C
InChIInChI=1S/C23H26N4O2S2/c1-14-6-7-18(10-15(14)2)20-12-30-22-24-25-23(27(20)22)31-13-21(28)19-11-16(3)26(17(19)4)8-9-29-5/h6-7,10-12H,8-9,13H2,1-5H3
InChIKeyGZLKSRLIJSCLEP-UHFFFAOYSA-N
MW454.62 g/mol
LogP5.11
Rot. Bonds8

About 2-[[5-(3,4-dimethylphenyl)-[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-(3,4-dimethylphenyl)-[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 2214605) has the molecular formula C23H26N4O2S2 and a molecular weight of 454.62 g/mol. Its IUPAC name is 2-[[5-(3,4-dimethylphenyl)-[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-(3,4-dimethylphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone
PubChem CID2214605
Molecular FormulaC23H26N4O2S2
Molecular Weight454.62 g/mol
Exact Mass454.15
IUPAC Name2-[[5-(3,4-dimethylphenyl)-[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(C)c(C)c4)n23)c1C
InChIInChI=1S/C23H26N4O2S2/c1-14-6-7-18(10-15(14)2)20-12-30-22-24-25-23(27(20)22)31-13-21(28)19-11-16(3)26(17(19)4)8-9-29-5/h6-7,10-12H,8-9,13H2,1-5H3
InChIKeyGZLKSRLIJSCLEP-UHFFFAOYSA-N
XLogP5.11
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.62
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3,4-dimethylphenyl)-[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-(3,4-dimethylphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone (CID 2214605) is 2-[[5-(3,4-dimethylphenyl)-[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-(3,4-dimethylphenyl)-[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-(3,4-dimethylphenyl)-[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(C)c(C)c4)n23)c1C.
What is the InChIKey of 2-[[5-(3,4-dimethylphenyl)-[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 GZLKSRLIJSCLEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O2S2/c1-14-6-7-18(10-15(14)2)20-12-30-22-24-25-23(27(20)22)31-13-21(28)19-11-16(3)26(17(19)4)8-9-29-5/h6-7,10-12H,8-9,13H2,1-5H3.
What are the key properties of 2-[[5-(3,4-dimethylphenyl)-[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-(3,4-dimethylphenyl)-[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 454.62 g/mol, XLogP of 5.11, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3,4-dimethylphenyl)-[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 2214605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).