(5E)-5-[[4-(3-benzyl-2-ethyl-5-nitroimidazol-4-yl)piperazin-1-yl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one

C32H31N7O3S — CID 71620149

IUPAC(5E)-5-[[4-(3-benzyl-2-ethyl-5-nitroimidazol-4-yl)piperazin-1-yl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one
SMILESCCc1nc([N+](=O)[O-])c(N2CCN(/C=C3/S/C(=N\c4ccccc4)N(c4ccccc4)C3=O)CC2)n1Cc1ccccc1
InChIInChI=1S/C32H31N7O3S/c1-2-28-34-29(39(41)42)30(37(28)22-24-12-6-3-7-13-24)36-20-18-35(19-21-36)23-27-31(40)38(26-16-10-5-11-17-26)32(43-27)33-25-14-8-4-9-15-25/h3-17,23H,2,18-22H2,1H3/b27-23+,33-32-
InChIKeyJJRDPTYNOODYJV-ZIHXQHLKSA-N
MW593.71 g/mol
LogP5.83
Rot. Bonds8

About (5E)-5-[[4-(3-benzyl-2-ethyl-5-nitroimidazol-4-yl)piperazin-1-yl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one

(5E)-5-[[4-(3-benzyl-2-ethyl-5-nitroimidazol-4-yl)piperazin-1-yl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one (PubChem CID 71620149) has the molecular formula C32H31N7O3S and a molecular weight of 593.71 g/mol. Its IUPAC name is (5E)-5-[[4-(3-benzyl-2-ethyl-5-nitroimidazol-4-yl)piperazin-1-yl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[[4-(3-benzyl-2-ethyl-5-nitroimidazol-4-yl)piperazin-1-yl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one
PubChem CID71620149
Molecular FormulaC32H31N7O3S
Molecular Weight593.71 g/mol
Exact Mass593.22
IUPAC Name(5E)-5-[[4-(3-benzyl-2-ethyl-5-nitroimidazol-4-yl)piperazin-1-yl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one
SMILESCCc1nc([N+](=O)[O-])c(N2CCN(/C=C3/S/C(=N\c4ccccc4)N(c4ccccc4)C3=O)CC2)n1Cc1ccccc1
InChIInChI=1S/C32H31N7O3S/c1-2-28-34-29(39(41)42)30(37(28)22-24-12-6-3-7-13-24)36-20-18-35(19-21-36)23-27-31(40)38(26-16-10-5-11-17-26)32(43-27)33-25-14-8-4-9-15-25/h3-17,23H,2,18-22H2,1H3/b27-23+,33-32-
InChIKeyJJRDPTYNOODYJV-ZIHXQHLKSA-N
XLogP5.83
TPSA100.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.71
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (5E)-5-[[4-(3-benzyl-2-ethyl-5-nitroimidazol-4-yl)piperazin-1-yl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[4-(3-benzyl-2-ethyl-5-nitroimidazol-4-yl)piperazin-1-yl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[[4-(3-benzyl-2-ethyl-5-nitroimidazol-4-yl)piperazin-1-yl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one (CID 71620149) is (5E)-5-[[4-(3-benzyl-2-ethyl-5-nitroimidazol-4-yl)piperazin-1-yl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[[4-(3-benzyl-2-ethyl-5-nitroimidazol-4-yl)piperazin-1-yl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[[4-(3-benzyl-2-ethyl-5-nitroimidazol-4-yl)piperazin-1-yl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one is CCc1nc([N+](=O)[O-])c(N2CCN(/C=C3/S/C(=N\c4ccccc4)N(c4ccccc4)C3=O)CC2)n1Cc1ccccc1.
What is the InChIKey of (5E)-5-[[4-(3-benzyl-2-ethyl-5-nitroimidazol-4-yl)piperazin-1-yl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one?
The InChIKey is JJRDPTYNOODYJV-ZIHXQHLKSA-N. The full InChI is InChI=1S/C32H31N7O3S/c1-2-28-34-29(39(41)42)30(37(28)22-24-12-6-3-7-13-24)36-20-18-35(19-21-36)23-27-31(40)38(26-16-10-5-11-17-26)32(43-27)33-25-14-8-4-9-15-25/h3-17,23H,2,18-22H2,1H3/b27-23+,33-32-.
What are the key properties of (5E)-5-[[4-(3-benzyl-2-ethyl-5-nitroimidazol-4-yl)piperazin-1-yl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one?
(5E)-5-[[4-(3-benzyl-2-ethyl-5-nitroimidazol-4-yl)piperazin-1-yl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one has a molecular weight of 593.71 g/mol, XLogP of 5.83, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[4-(3-benzyl-2-ethyl-5-nitroimidazol-4-yl)piperazin-1-yl]methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 71620149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).