2-[2-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)triazol-1-yl]ethyl]-6-(4-methylpiperazin-1-yl)benzo[de]isoquinoline-1,3-dione

C29H27N7O2S2 — CID 86342152

IUPAC2-[2-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)triazol-1-yl]ethyl]-6-(4-methylpiperazin-1-yl)benzo[de]isoquinoline-1,3-dione
SMILESCN1CCN(c2ccc3c4c(cccc24)C(=O)N(CCn2cc(CSc4nc5ccccc5s4)nn2)C3=O)CC1
InChIInChI=1S/C29H27N7O2S2/c1-33-11-13-34(14-12-33)24-10-9-22-26-20(24)5-4-6-21(26)27(37)36(28(22)38)16-15-35-17-19(31-32-35)18-39-29-30-23-7-2-3-8-25(23)40-29/h2-10,17H,11-16,18H2,1H3
InChIKeySSXNXIZAVSJSSQ-UHFFFAOYSA-N
MW569.72 g/mol
LogP4.38
Rot. Bonds7

About 2-[2-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)triazol-1-yl]ethyl]-6-(4-methylpiperazin-1-yl)benzo[de]isoquinoline-1,3-dione

2-[2-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)triazol-1-yl]ethyl]-6-(4-methylpiperazin-1-yl)benzo[de]isoquinoline-1,3-dione (PubChem CID 86342152) has the molecular formula C29H27N7O2S2 and a molecular weight of 569.72 g/mol. Its IUPAC name is 2-[2-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)triazol-1-yl]ethyl]-6-(4-methylpiperazin-1-yl)benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[2-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)triazol-1-yl]ethyl]-6-(4-methylpiperazin-1-yl)benzo[de]isoquinoline-1,3-dione
PubChem CID86342152
Molecular FormulaC29H27N7O2S2
Molecular Weight569.72 g/mol
Exact Mass569.17
IUPAC Name2-[2-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)triazol-1-yl]ethyl]-6-(4-methylpiperazin-1-yl)benzo[de]isoquinoline-1,3-dione
SMILESCN1CCN(c2ccc3c4c(cccc24)C(=O)N(CCn2cc(CSc4nc5ccccc5s4)nn2)C3=O)CC1
InChIInChI=1S/C29H27N7O2S2/c1-33-11-13-34(14-12-33)24-10-9-22-26-20(24)5-4-6-21(26)27(37)36(28(22)38)16-15-35-17-19(31-32-35)18-39-29-30-23-7-2-3-8-25(23)40-29/h2-10,17H,11-16,18H2,1H3
InChIKeySSXNXIZAVSJSSQ-UHFFFAOYSA-N
XLogP4.38
TPSA87.46 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.72
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[2-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)triazol-1-yl]ethyl]-6-(4-methylpiperazin-1-yl)benzo[de]isoquinoline-1,3-dione with MolForge

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Related Compounds

2-[[1-[(4-propan-2-ylphenyl)methyl]triazol-4-yl]methylsulfanyl]-1,3-benzothiazole
CID 155811081
2-[[1-[(3,5-dichlorophenyl)methyl]triazol-4-yl]methylsulfanyl]-1,3-benzothiazole
CID 155537893
6-(azetidin-1-yl)-2-[2-(2,5-dioxopyrrol-1-yl)ethyl]benzo[de]isoquinoline-1,3-dione
CID 171716666
2-[2-[[5-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]isoindole-1,3-dione
CID 2390505
2-(cyclopenta-1,2,4-trien-1-ylmethyl)-6-(4-methylpiperazin-1-yl)benzo[de]isoquinoline-1,3-dione
CID 177480443
2-[6-(4-methylpiperazin-1-yl)-1,3-dioxobenzo[de]isoquinolin-2-yl]ethyl 2-methylprop-2-enoate
CID 71554829
2-[[1-(3-nitrophenyl)triazol-4-yl]methylsulfanyl]-1,3-benzothiazole
CID 57382660
(2S,3S,4S,5R)-6-[[4-(1,3-benzothiazol-2-ylsulfanylmethyl)triazol-1-yl]methyl]oxane-2,3,4,5-tetrol
CID 57382433
2-(2-phenylethyl)-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione
CID 15374734
2-[3-(4-methylpiperazin-1-yl)propylsulfanyl]-1,3-benzothiazole
CID 17390776
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-piperidin-1-yl-1H-pyrimidin-6-one
CID 135654182
2-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)ethyl thiophene-2-carboxylate
CID 4138512

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)triazol-1-yl]ethyl]-6-(4-methylpiperazin-1-yl)benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-[2-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)triazol-1-yl]ethyl]-6-(4-methylpiperazin-1-yl)benzo[de]isoquinoline-1,3-dione (CID 86342152) is 2-[2-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)triazol-1-yl]ethyl]-6-(4-methylpiperazin-1-yl)benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-[2-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)triazol-1-yl]ethyl]-6-(4-methylpiperazin-1-yl)benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-[2-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)triazol-1-yl]ethyl]-6-(4-methylpiperazin-1-yl)benzo[de]isoquinoline-1,3-dione is CN1CCN(c2ccc3c4c(cccc24)C(=O)N(CCn2cc(CSc4nc5ccccc5s4)nn2)C3=O)CC1.
What is the InChIKey of 2-[2-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)triazol-1-yl]ethyl]-6-(4-methylpiperazin-1-yl)benzo[de]isoquinoline-1,3-dione?
The InChIKey is SSXNXIZAVSJSSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N7O2S2/c1-33-11-13-34(14-12-33)24-10-9-22-26-20(24)5-4-6-21(26)27(37)36(28(22)38)16-15-35-17-19(31-32-35)18-39-29-30-23-7-2-3-8-25(23)40-29/h2-10,17H,11-16,18H2,1H3.
What are the key properties of 2-[2-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)triazol-1-yl]ethyl]-6-(4-methylpiperazin-1-yl)benzo[de]isoquinoline-1,3-dione?
2-[2-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)triazol-1-yl]ethyl]-6-(4-methylpiperazin-1-yl)benzo[de]isoquinoline-1,3-dione has a molecular weight of 569.72 g/mol, XLogP of 4.38, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)triazol-1-yl]ethyl]-6-(4-methylpiperazin-1-yl)benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 86342152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).