6-[3-(1,3-benzothiazol-2-yl)-1-prop-2-enylindol-5-yl]-2-[2-(diethylamino)ethyl]benzo[de]isoquinoline-1,3-dione

C36H32N4O2S — CID 165111896

IUPAC6-[3-(1,3-benzothiazol-2-yl)-1-prop-2-enylindol-5-yl]-2-[2-(diethylamino)ethyl]benzo[de]isoquinoline-1,3-dione
SMILESC=CCn1cc(-c2nc3ccccc3s2)c2cc(-c3ccc4c5c(cccc35)C(=O)N(CCN(CC)CC)C4=O)ccc21
InChIInChI=1S/C36H32N4O2S/c1-4-18-39-22-29(34-37-30-12-7-8-13-32(30)43-34)28-21-23(14-17-31(28)39)24-15-16-27-33-25(24)10-9-11-26(33)35(41)40(36(27)42)20-19-38(5-2)6-3/h4,7-17,21-22H,1,5-6,18-20H2,2-3H3
InChIKeySSGLEOUIGMZZRW-UHFFFAOYSA-N
MW584.75 g/mol
LogP7.86
Rot. Bonds9

About 6-[3-(1,3-benzothiazol-2-yl)-1-prop-2-enylindol-5-yl]-2-[2-(diethylamino)ethyl]benzo[de]isoquinoline-1,3-dione

6-[3-(1,3-benzothiazol-2-yl)-1-prop-2-enylindol-5-yl]-2-[2-(diethylamino)ethyl]benzo[de]isoquinoline-1,3-dione (PubChem CID 165111896) has the molecular formula C36H32N4O2S and a molecular weight of 584.75 g/mol. Its IUPAC name is 6-[3-(1,3-benzothiazol-2-yl)-1-prop-2-enylindol-5-yl]-2-[2-(diethylamino)ethyl]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name6-[3-(1,3-benzothiazol-2-yl)-1-prop-2-enylindol-5-yl]-2-[2-(diethylamino)ethyl]benzo[de]isoquinoline-1,3-dione
PubChem CID165111896
Molecular FormulaC36H32N4O2S
Molecular Weight584.75 g/mol
Exact Mass584.22
IUPAC Name6-[3-(1,3-benzothiazol-2-yl)-1-prop-2-enylindol-5-yl]-2-[2-(diethylamino)ethyl]benzo[de]isoquinoline-1,3-dione
SMILESC=CCn1cc(-c2nc3ccccc3s2)c2cc(-c3ccc4c5c(cccc35)C(=O)N(CCN(CC)CC)C4=O)ccc21
InChIInChI=1S/C36H32N4O2S/c1-4-18-39-22-29(34-37-30-12-7-8-13-32(30)43-34)28-21-23(14-17-31(28)39)24-15-16-27-33-25(24)10-9-11-26(33)35(41)40(36(27)42)20-19-38(5-2)6-3/h4,7-17,21-22H,1,5-6,18-20H2,2-3H3
InChIKeySSGLEOUIGMZZRW-UHFFFAOYSA-N
XLogP7.86
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.75
LogP ≤ 57.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(1,3-benzothiazol-2-yl)-1-prop-2-enylindol-5-yl]-2-[2-(diethylamino)ethyl]benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 6-[3-(1,3-benzothiazol-2-yl)-1-prop-2-enylindol-5-yl]-2-[2-(diethylamino)ethyl]benzo[de]isoquinoline-1,3-dione (CID 165111896) is 6-[3-(1,3-benzothiazol-2-yl)-1-prop-2-enylindol-5-yl]-2-[2-(diethylamino)ethyl]benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 6-[3-(1,3-benzothiazol-2-yl)-1-prop-2-enylindol-5-yl]-2-[2-(diethylamino)ethyl]benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 6-[3-(1,3-benzothiazol-2-yl)-1-prop-2-enylindol-5-yl]-2-[2-(diethylamino)ethyl]benzo[de]isoquinoline-1,3-dione is C=CCn1cc(-c2nc3ccccc3s2)c2cc(-c3ccc4c5c(cccc35)C(=O)N(CCN(CC)CC)C4=O)ccc21.
What is the InChIKey of 6-[3-(1,3-benzothiazol-2-yl)-1-prop-2-enylindol-5-yl]-2-[2-(diethylamino)ethyl]benzo[de]isoquinoline-1,3-dione?
The InChIKey is SSGLEOUIGMZZRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32N4O2S/c1-4-18-39-22-29(34-37-30-12-7-8-13-32(30)43-34)28-21-23(14-17-31(28)39)24-15-16-27-33-25(24)10-9-11-26(33)35(41)40(36(27)42)20-19-38(5-2)6-3/h4,7-17,21-22H,1,5-6,18-20H2,2-3H3.
What are the key properties of 6-[3-(1,3-benzothiazol-2-yl)-1-prop-2-enylindol-5-yl]-2-[2-(diethylamino)ethyl]benzo[de]isoquinoline-1,3-dione?
6-[3-(1,3-benzothiazol-2-yl)-1-prop-2-enylindol-5-yl]-2-[2-(diethylamino)ethyl]benzo[de]isoquinoline-1,3-dione has a molecular weight of 584.75 g/mol, XLogP of 7.86, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(1,3-benzothiazol-2-yl)-1-prop-2-enylindol-5-yl]-2-[2-(diethylamino)ethyl]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 165111896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).