1,8-bis(phenylsulfanyl)anthracene-9,10-dione;3-[4-[(6,7-dichloro-1,3-benzothiazol-2-yl)diazenyl]-N-ethylanilino]propanenitrile;4-[(5,6-dichloro-1,3-benzothiazol-2-yl)diazenyl]-N-ethyl-N-methylaniline

C60H45Cl4N9O2S4 — CID 90763184

IUPAC1,8-bis(phenylsulfanyl)anthracene-9,10-dione;3-[4-[(6,7-dichloro-1,3-benzothiazol-2-yl)diazenyl]-N-ethylanilino]propanenitrile;4-[(5,6-dichloro-1,3-benzothiazol-2-yl)diazenyl]-N-ethyl-N-methylaniline
SMILESCCN(C)c1ccc(/N=N/c2nc3cc(Cl)c(Cl)cc3s2)cc1.CCN(CCC#N)c1ccc(/N=N/c2nc3ccc(Cl)c(Cl)c3s2)cc1.O=C1c2cccc(Sc3ccccc3)c2C(=O)c2c(Sc3ccccc3)cccc21
InChIInChI=1S/C26H16O2S2.C18H15Cl2N5S.C16H14Cl2N4S/c27-25-19-13-7-15-21(29-17-9-3-1-4-10-17)23(19)26(28)24-20(25)14-8-16-22(24)30-18-11-5-2-6-12-18;1-2-25(11-3-10-21)13-6-4-12(5-7-13)23-24-18-22-15-9-8-14(19)16(20)17(15)26-18;1-3-22(2)11-6-4-10(5-7-11)20-21-16-19-14-8-12(17)13(18)9-15(14)23-16/h1-16H;4-9H,2-3,11H2,1H3;4-9H,3H2,1-2H3/b;24-23+;21-20+
InChIKeyHOLLMDOMIPHWPU-RVMZYZDHSA-N
MW1194.16 g/mol
LogP20.00
Rot. Bonds14

About 1,8-bis(phenylsulfanyl)anthracene-9,10-dione;3-[4-[(6,7-dichloro-1,3-benzothiazol-2-yl)diazenyl]-N-ethylanilino]propanenitrile;4-[(5,6-dichloro-1,3-benzothiazol-2-yl)diazenyl]-N-ethyl-N-methylaniline

1,8-bis(phenylsulfanyl)anthracene-9,10-dione;3-[4-[(6,7-dichloro-1,3-benzothiazol-2-yl)diazenyl]-N-ethylanilino]propanenitrile;4-[(5,6-dichloro-1,3-benzothiazol-2-yl)diazenyl]-N-ethyl-N-methylaniline (PubChem CID 90763184) has the molecular formula C60H45Cl4N9O2S4 and a molecular weight of 1194.16 g/mol. Its IUPAC name is 1,8-bis(phenylsulfanyl)anthracene-9,10-dione;3-[4-[(6,7-dichloro-1,3-benzothiazol-2-yl)diazenyl]-N-ethylanilino]propanenitrile;4-[(5,6-dichloro-1,3-benzothiazol-2-yl)diazenyl]-N-ethyl-N-methylaniline.

Molecular Properties

Compound Name1,8-bis(phenylsulfanyl)anthracene-9,10-dione;3-[4-[(6,7-dichloro-1,3-benzothiazol-2-yl)diazenyl]-N-ethylanilino]propanenitrile;4-[(5,6-dichloro-1,3-benzothiazol-2-yl)diazenyl]-N-ethyl-N-methylaniline
PubChem CID90763184
Molecular FormulaC60H45Cl4N9O2S4
Molecular Weight1194.16 g/mol
Exact Mass1191.13
IUPAC Name1,8-bis(phenylsulfanyl)anthracene-9,10-dione;3-[4-[(6,7-dichloro-1,3-benzothiazol-2-yl)diazenyl]-N-ethylanilino]propanenitrile;4-[(5,6-dichloro-1,3-benzothiazol-2-yl)diazenyl]-N-ethyl-N-methylaniline
SMILESCCN(C)c1ccc(/N=N/c2nc3cc(Cl)c(Cl)cc3s2)cc1.CCN(CCC#N)c1ccc(/N=N/c2nc3ccc(Cl)c(Cl)c3s2)cc1.O=C1c2cccc(Sc3ccccc3)c2C(=O)c2c(Sc3ccccc3)cccc21
InChIInChI=1S/C26H16O2S2.C18H15Cl2N5S.C16H14Cl2N4S/c27-25-19-13-7-15-21(29-17-9-3-1-4-10-17)23(19)26(28)24-20(25)14-8-16-22(24)30-18-11-5-2-6-12-18;1-2-25(11-3-10-21)13-6-4-12(5-7-13)23-24-18-22-15-9-8-14(19)16(20)17(15)26-18;1-3-22(2)11-6-4-10(5-7-11)20-21-16-19-14-8-12(17)13(18)9-15(14)23-16/h1-16H;4-9H,2-3,11H2,1H3;4-9H,3H2,1-2H3/b;24-23+;21-20+
InChIKeyHOLLMDOMIPHWPU-RVMZYZDHSA-N
XLogP20.00
TPSA139.63 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001194.16
LogP ≤ 520.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,8-bis(phenylsulfanyl)anthracene-9,10-dione;3-[4-[(6,7-dichloro-1,3-benzothiazol-2-yl)diazenyl]-N-ethylanilino]propanenitrile;4-[(5,6-dichloro-1,3-benzothiazol-2-yl)diazenyl]-N-ethyl-N-methylaniline?
The IUPAC name of 1,8-bis(phenylsulfanyl)anthracene-9,10-dione;3-[4-[(6,7-dichloro-1,3-benzothiazol-2-yl)diazenyl]-N-ethylanilino]propanenitrile;4-[(5,6-dichloro-1,3-benzothiazol-2-yl)diazenyl]-N-ethyl-N-methylaniline (CID 90763184) is 1,8-bis(phenylsulfanyl)anthracene-9,10-dione;3-[4-[(6,7-dichloro-1,3-benzothiazol-2-yl)diazenyl]-N-ethylanilino]propanenitrile;4-[(5,6-dichloro-1,3-benzothiazol-2-yl)diazenyl]-N-ethyl-N-methylaniline.
What is the SMILES notation for 1,8-bis(phenylsulfanyl)anthracene-9,10-dione;3-[4-[(6,7-dichloro-1,3-benzothiazol-2-yl)diazenyl]-N-ethylanilino]propanenitrile;4-[(5,6-dichloro-1,3-benzothiazol-2-yl)diazenyl]-N-ethyl-N-methylaniline?
The canonical SMILES for 1,8-bis(phenylsulfanyl)anthracene-9,10-dione;3-[4-[(6,7-dichloro-1,3-benzothiazol-2-yl)diazenyl]-N-ethylanilino]propanenitrile;4-[(5,6-dichloro-1,3-benzothiazol-2-yl)diazenyl]-N-ethyl-N-methylaniline is CCN(C)c1ccc(/N=N/c2nc3cc(Cl)c(Cl)cc3s2)cc1.CCN(CCC#N)c1ccc(/N=N/c2nc3ccc(Cl)c(Cl)c3s2)cc1.O=C1c2cccc(Sc3ccccc3)c2C(=O)c2c(Sc3ccccc3)cccc21.
What is the InChIKey of 1,8-bis(phenylsulfanyl)anthracene-9,10-dione;3-[4-[(6,7-dichloro-1,3-benzothiazol-2-yl)diazenyl]-N-ethylanilino]propanenitrile;4-[(5,6-dichloro-1,3-benzothiazol-2-yl)diazenyl]-N-ethyl-N-methylaniline?
The InChIKey is HOLLMDOMIPHWPU-RVMZYZDHSA-N. The full InChI is InChI=1S/C26H16O2S2.C18H15Cl2N5S.C16H14Cl2N4S/c27-25-19-13-7-15-21(29-17-9-3-1-4-10-17)23(19)26(28)24-20(25)14-8-16-22(24)30-18-11-5-2-6-12-18;1-2-25(11-3-10-21)13-6-4-12(5-7-13)23-24-18-22-15-9-8-14(19)16(20)17(15)26-18;1-3-22(2)11-6-4-10(5-7-11)20-21-16-19-14-8-12(17)13(18)9-15(14)23-16/h1-16H;4-9H,2-3,11H2,1H3;4-9H,3H2,1-2H3/b;24-23+;21-20+.
What are the key properties of 1,8-bis(phenylsulfanyl)anthracene-9,10-dione;3-[4-[(6,7-dichloro-1,3-benzothiazol-2-yl)diazenyl]-N-ethylanilino]propanenitrile;4-[(5,6-dichloro-1,3-benzothiazol-2-yl)diazenyl]-N-ethyl-N-methylaniline?
1,8-bis(phenylsulfanyl)anthracene-9,10-dione;3-[4-[(6,7-dichloro-1,3-benzothiazol-2-yl)diazenyl]-N-ethylanilino]propanenitrile;4-[(5,6-dichloro-1,3-benzothiazol-2-yl)diazenyl]-N-ethyl-N-methylaniline has a molecular weight of 1194.16 g/mol, XLogP of 20.00, 14 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-bis(phenylsulfanyl)anthracene-9,10-dione;3-[4-[(6,7-dichloro-1,3-benzothiazol-2-yl)diazenyl]-N-ethylanilino]propanenitrile;4-[(5,6-dichloro-1,3-benzothiazol-2-yl)diazenyl]-N-ethyl-N-methylaniline is sourced from PubChem (CID 90763184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).