bis[2-[4-[[5-[(1,3-dioxoinden-2-ylidene)methyl]-4-pyrrolidin-1-yl-1,3-thiazol-2-yl]diazenyl]-N-ethylanilino]ethyl] sulfate

C54H52N10O8S3 — CID 87711523

IUPACbis[2-[4-[[5-[(1,3-dioxoinden-2-ylidene)methyl]-4-pyrrolidin-1-yl-1,3-thiazol-2-yl]diazenyl]-N-ethylanilino]ethyl] sulfate
SMILESCCN(CCOS(=O)(=O)OCCN(CC)c1ccc(/N=N/c2nc(N3CCCC3)c(C=C3C(=O)c4ccccc4C3=O)s2)cc1)c1ccc(/N=N/c2nc(N3CCCC3)c(C=C3C(=O)c4ccccc4C3=O)s2)cc1
InChIInChI=1S/C54H52N10O8S3/c1-3-61(37-21-17-35(18-22-37)57-59-53-55-51(63-25-9-10-26-63)45(73-53)33-43-47(65)39-13-5-6-14-40(39)48(43)66)29-31-71-75(69,70)72-32-30-62(4-2)38-23-19-36(20-24-38)58-60-54-56-52(64-27-11-12-28-64)46(74-54)34-44-49(67)41-15-7-8-16-42(41)50(44)68/h5-8,13-24,33-34H,3-4,9-12,25-32H2,1-2H3/b59-57+,60-58+
InChIKeyWSYPVSXFNXQJEO-YGZNCWGHSA-N
MW1065.27 g/mol
LogP11.19
Rot. Bonds20

About bis[2-[4-[[5-[(1,3-dioxoinden-2-ylidene)methyl]-4-pyrrolidin-1-yl-1,3-thiazol-2-yl]diazenyl]-N-ethylanilino]ethyl] sulfate

bis[2-[4-[[5-[(1,3-dioxoinden-2-ylidene)methyl]-4-pyrrolidin-1-yl-1,3-thiazol-2-yl]diazenyl]-N-ethylanilino]ethyl] sulfate (PubChem CID 87711523) has the molecular formula C54H52N10O8S3 and a molecular weight of 1065.27 g/mol. Its IUPAC name is bis[2-[4-[[5-[(1,3-dioxoinden-2-ylidene)methyl]-4-pyrrolidin-1-yl-1,3-thiazol-2-yl]diazenyl]-N-ethylanilino]ethyl] sulfate.

Molecular Properties

Compound Namebis[2-[4-[[5-[(1,3-dioxoinden-2-ylidene)methyl]-4-pyrrolidin-1-yl-1,3-thiazol-2-yl]diazenyl]-N-ethylanilino]ethyl] sulfate
PubChem CID87711523
Molecular FormulaC54H52N10O8S3
Molecular Weight1065.27 g/mol
Exact Mass1064.31
IUPAC Namebis[2-[4-[[5-[(1,3-dioxoinden-2-ylidene)methyl]-4-pyrrolidin-1-yl-1,3-thiazol-2-yl]diazenyl]-N-ethylanilino]ethyl] sulfate
SMILESCCN(CCOS(=O)(=O)OCCN(CC)c1ccc(/N=N/c2nc(N3CCCC3)c(C=C3C(=O)c4ccccc4C3=O)s2)cc1)c1ccc(/N=N/c2nc(N3CCCC3)c(C=C3C(=O)c4ccccc4C3=O)s2)cc1
InChIInChI=1S/C54H52N10O8S3/c1-3-61(37-21-17-35(18-22-37)57-59-53-55-51(63-25-9-10-26-63)45(73-53)33-43-47(65)39-13-5-6-14-40(39)48(43)66)29-31-71-75(69,70)72-32-30-62(4-2)38-23-19-36(20-24-38)58-60-54-56-52(64-27-11-12-28-64)46(74-54)34-44-49(67)41-15-7-8-16-42(41)50(44)68/h5-8,13-24,33-34H,3-4,9-12,25-32H2,1-2H3/b59-57+,60-58+
InChIKeyWSYPVSXFNXQJEO-YGZNCWGHSA-N
XLogP11.19
TPSA209.06 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds20
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001065.27
LogP ≤ 511.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis[2-[4-[[5-[(1,3-dioxoinden-2-ylidene)methyl]-4-pyrrolidin-1-yl-1,3-thiazol-2-yl]diazenyl]-N-ethylanilino]ethyl] sulfate?
The IUPAC name of bis[2-[4-[[5-[(1,3-dioxoinden-2-ylidene)methyl]-4-pyrrolidin-1-yl-1,3-thiazol-2-yl]diazenyl]-N-ethylanilino]ethyl] sulfate (CID 87711523) is bis[2-[4-[[5-[(1,3-dioxoinden-2-ylidene)methyl]-4-pyrrolidin-1-yl-1,3-thiazol-2-yl]diazenyl]-N-ethylanilino]ethyl] sulfate.
What is the SMILES notation for bis[2-[4-[[5-[(1,3-dioxoinden-2-ylidene)methyl]-4-pyrrolidin-1-yl-1,3-thiazol-2-yl]diazenyl]-N-ethylanilino]ethyl] sulfate?
The canonical SMILES for bis[2-[4-[[5-[(1,3-dioxoinden-2-ylidene)methyl]-4-pyrrolidin-1-yl-1,3-thiazol-2-yl]diazenyl]-N-ethylanilino]ethyl] sulfate is CCN(CCOS(=O)(=O)OCCN(CC)c1ccc(/N=N/c2nc(N3CCCC3)c(C=C3C(=O)c4ccccc4C3=O)s2)cc1)c1ccc(/N=N/c2nc(N3CCCC3)c(C=C3C(=O)c4ccccc4C3=O)s2)cc1.
What is the InChIKey of bis[2-[4-[[5-[(1,3-dioxoinden-2-ylidene)methyl]-4-pyrrolidin-1-yl-1,3-thiazol-2-yl]diazenyl]-N-ethylanilino]ethyl] sulfate?
The InChIKey is WSYPVSXFNXQJEO-YGZNCWGHSA-N. The full InChI is InChI=1S/C54H52N10O8S3/c1-3-61(37-21-17-35(18-22-37)57-59-53-55-51(63-25-9-10-26-63)45(73-53)33-43-47(65)39-13-5-6-14-40(39)48(43)66)29-31-71-75(69,70)72-32-30-62(4-2)38-23-19-36(20-24-38)58-60-54-56-52(64-27-11-12-28-64)46(74-54)34-44-49(67)41-15-7-8-16-42(41)50(44)68/h5-8,13-24,33-34H,3-4,9-12,25-32H2,1-2H3/b59-57+,60-58+.
What are the key properties of bis[2-[4-[[5-[(1,3-dioxoinden-2-ylidene)methyl]-4-pyrrolidin-1-yl-1,3-thiazol-2-yl]diazenyl]-N-ethylanilino]ethyl] sulfate?
bis[2-[4-[[5-[(1,3-dioxoinden-2-ylidene)methyl]-4-pyrrolidin-1-yl-1,3-thiazol-2-yl]diazenyl]-N-ethylanilino]ethyl] sulfate has a molecular weight of 1065.27 g/mol, XLogP of 11.19, 20 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-[4-[[5-[(1,3-dioxoinden-2-ylidene)methyl]-4-pyrrolidin-1-yl-1,3-thiazol-2-yl]diazenyl]-N-ethylanilino]ethyl] sulfate is sourced from PubChem (CID 87711523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).