(5E)-2-[5-amino-2-(dimethylamino)phenyl]imino-3-benzyl-5-[1-[5-[2-(dimethylamino)ethoxy]-N-methyl-2-sulfanylanilino]ethylidene]-1,3-thiazolidin-4-one

C31H38N6O2S2 — CID 88915662

IUPAC(5E)-2-[5-amino-2-(dimethylamino)phenyl]imino-3-benzyl-5-[1-[5-[2-(dimethylamino)ethoxy]-N-methyl-2-sulfanylanilino]ethylidene]-1,3-thiazolidin-4-one
SMILESC/C(=C1\S/C(=N\c2cc(N)ccc2N(C)C)N(Cc2ccccc2)C1=O)N(C)c1cc(OCCN(C)C)ccc1S
InChIInChI=1S/C31H38N6O2S2/c1-21(36(6)27-19-24(13-15-28(27)40)39-17-16-34(2)3)29-30(38)37(20-22-10-8-7-9-11-22)31(41-29)33-25-18-23(32)12-14-26(25)35(4)5/h7-15,18-19,40H,16-17,20,32H2,1-6H3/b29-21+,33-31-
InChIKeyIMUDUMHXBGFSDY-PBMQEIBMSA-N
MW590.82 g/mol
LogP5.69
Rot. Bonds10

About (5E)-2-[5-amino-2-(dimethylamino)phenyl]imino-3-benzyl-5-[1-[5-[2-(dimethylamino)ethoxy]-N-methyl-2-sulfanylanilino]ethylidene]-1,3-thiazolidin-4-one

(5E)-2-[5-amino-2-(dimethylamino)phenyl]imino-3-benzyl-5-[1-[5-[2-(dimethylamino)ethoxy]-N-methyl-2-sulfanylanilino]ethylidene]-1,3-thiazolidin-4-one (PubChem CID 88915662) has the molecular formula C31H38N6O2S2 and a molecular weight of 590.82 g/mol. Its IUPAC name is (5E)-2-[5-amino-2-(dimethylamino)phenyl]imino-3-benzyl-5-[1-[5-[2-(dimethylamino)ethoxy]-N-methyl-2-sulfanylanilino]ethylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-2-[5-amino-2-(dimethylamino)phenyl]imino-3-benzyl-5-[1-[5-[2-(dimethylamino)ethoxy]-N-methyl-2-sulfanylanilino]ethylidene]-1,3-thiazolidin-4-one
PubChem CID88915662
Molecular FormulaC31H38N6O2S2
Molecular Weight590.82 g/mol
Exact Mass590.25
IUPAC Name(5E)-2-[5-amino-2-(dimethylamino)phenyl]imino-3-benzyl-5-[1-[5-[2-(dimethylamino)ethoxy]-N-methyl-2-sulfanylanilino]ethylidene]-1,3-thiazolidin-4-one
SMILESC/C(=C1\S/C(=N\c2cc(N)ccc2N(C)C)N(Cc2ccccc2)C1=O)N(C)c1cc(OCCN(C)C)ccc1S
InChIInChI=1S/C31H38N6O2S2/c1-21(36(6)27-19-24(13-15-28(27)40)39-17-16-34(2)3)29-30(38)37(20-22-10-8-7-9-11-22)31(41-29)33-25-18-23(32)12-14-26(25)35(4)5/h7-15,18-19,40H,16-17,20,32H2,1-6H3/b29-21+,33-31-
InChIKeyIMUDUMHXBGFSDY-PBMQEIBMSA-N
XLogP5.69
TPSA77.64 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.82
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5E)-2-[5-amino-2-(dimethylamino)phenyl]imino-3-benzyl-5-[1-[5-[2-(dimethylamino)ethoxy]-N-methyl-2-sulfanylanilino]ethylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-2-[5-amino-2-(dimethylamino)phenyl]imino-3-benzyl-5-[1-[5-[2-(dimethylamino)ethoxy]-N-methyl-2-sulfanylanilino]ethylidene]-1,3-thiazolidin-4-one (CID 88915662) is (5E)-2-[5-amino-2-(dimethylamino)phenyl]imino-3-benzyl-5-[1-[5-[2-(dimethylamino)ethoxy]-N-methyl-2-sulfanylanilino]ethylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-2-[5-amino-2-(dimethylamino)phenyl]imino-3-benzyl-5-[1-[5-[2-(dimethylamino)ethoxy]-N-methyl-2-sulfanylanilino]ethylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-2-[5-amino-2-(dimethylamino)phenyl]imino-3-benzyl-5-[1-[5-[2-(dimethylamino)ethoxy]-N-methyl-2-sulfanylanilino]ethylidene]-1,3-thiazolidin-4-one is C/C(=C1\S/C(=N\c2cc(N)ccc2N(C)C)N(Cc2ccccc2)C1=O)N(C)c1cc(OCCN(C)C)ccc1S.
What is the InChIKey of (5E)-2-[5-amino-2-(dimethylamino)phenyl]imino-3-benzyl-5-[1-[5-[2-(dimethylamino)ethoxy]-N-methyl-2-sulfanylanilino]ethylidene]-1,3-thiazolidin-4-one?
The InChIKey is IMUDUMHXBGFSDY-PBMQEIBMSA-N. The full InChI is InChI=1S/C31H38N6O2S2/c1-21(36(6)27-19-24(13-15-28(27)40)39-17-16-34(2)3)29-30(38)37(20-22-10-8-7-9-11-22)31(41-29)33-25-18-23(32)12-14-26(25)35(4)5/h7-15,18-19,40H,16-17,20,32H2,1-6H3/b29-21+,33-31-.
What are the key properties of (5E)-2-[5-amino-2-(dimethylamino)phenyl]imino-3-benzyl-5-[1-[5-[2-(dimethylamino)ethoxy]-N-methyl-2-sulfanylanilino]ethylidene]-1,3-thiazolidin-4-one?
(5E)-2-[5-amino-2-(dimethylamino)phenyl]imino-3-benzyl-5-[1-[5-[2-(dimethylamino)ethoxy]-N-methyl-2-sulfanylanilino]ethylidene]-1,3-thiazolidin-4-one has a molecular weight of 590.82 g/mol, XLogP of 5.69, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-2-[5-amino-2-(dimethylamino)phenyl]imino-3-benzyl-5-[1-[5-[2-(dimethylamino)ethoxy]-N-methyl-2-sulfanylanilino]ethylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 88915662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).