2-[[5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone

C23H21ClN4O3S2 — CID 1179279

IUPAC2-[[5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESCOc1cc2c(cc1OC)CN(C(=O)CSc1nnc3scc(-c4ccc(Cl)cc4)n13)CC2
InChIInChI=1S/C23H21ClN4O3S2/c1-30-19-9-15-7-8-27(11-16(15)10-20(19)31-2)21(29)13-33-23-26-25-22-28(23)18(12-32-22)14-3-5-17(24)6-4-14/h3-6,9-10,12H,7-8,11,13H2,1-2H3
InChIKeyDUWXSCCGEAZDBP-UHFFFAOYSA-N
MW501.03 g/mol
LogP4.81
Rot. Bonds6

About 2-[[5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone

2-[[5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone (PubChem CID 1179279) has the molecular formula C23H21ClN4O3S2 and a molecular weight of 501.03 g/mol. Its IUPAC name is 2-[[5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone.

Molecular Properties

Compound Name2-[[5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
PubChem CID1179279
Molecular FormulaC23H21ClN4O3S2
Molecular Weight501.03 g/mol
Exact Mass500.07
IUPAC Name2-[[5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESCOc1cc2c(cc1OC)CN(C(=O)CSc1nnc3scc(-c4ccc(Cl)cc4)n13)CC2
InChIInChI=1S/C23H21ClN4O3S2/c1-30-19-9-15-7-8-27(11-16(15)10-20(19)31-2)21(29)13-33-23-26-25-22-28(23)18(12-32-22)14-3-5-17(24)6-4-14/h3-6,9-10,12H,7-8,11,13H2,1-2H3
InChIKeyDUWXSCCGEAZDBP-UHFFFAOYSA-N
XLogP4.81
TPSA68.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.03
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[[5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone with MolForge

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Related Compounds

1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]ethanone
CID 983998
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
3-(1,3-Benzodioxol-5-ylmethylsulfanyl)-5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole
CID 1288684
5-(4-Chlorophenyl)-3-{[(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]sulfanyl}-[1,2,4]triazolo[3,4-b][1,3]thiazole
CID 2243205
2-[[5-(4-Methoxyphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
CID 3223841
N-(1,3-benzodioxol-5-ylmethyl)-3-{[5-(4-chlorophenyl)[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]thio}propanamide
CID 1309128
3-(1,3-Benzodioxol-5-ylmethylsulfanyl)-5-(5-chloro-2-methylphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazole
CID 71539670
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide
CID 1176029
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[5-(4-methylphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]ethanone
CID 2241515
2-[[5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 3223861
2-[[5-(4-Methoxyphenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 6487033

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-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The IUPAC name of 2-[[5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone (CID 1179279) is 2-[[5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-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-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The canonical SMILES for 2-[[5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone is COc1cc2c(cc1OC)CN(C(=O)CSc1nnc3scc(-c4ccc(Cl)cc4)n13)CC2.
What is the InChIKey of 2-[[5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The InChIKey is DUWXSCCGEAZDBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4O3S2/c1-30-19-9-15-7-8-27(11-16(15)10-20(19)31-2)21(29)13-33-23-26-25-22-28(23)18(12-32-22)14-3-5-17(24)6-4-14/h3-6,9-10,12H,7-8,11,13H2,1-2H3.
What are the key properties of 2-[[5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
2-[[5-(4-chlorophenyl)-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]sulfanyl]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone has a molecular weight of 501.03 g/mol, XLogP of 4.81, 6 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-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone is sourced from PubChem (CID 1179279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).