(5Z)-3-[(2,4-dichlorophenyl)methyl]-5-[[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one

C29H23Cl2N5O4S — CID 162661092

IUPAC(5Z)-3-[(2,4-dichlorophenyl)methyl]-5-[[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
SMILESCc1ncc([N+](=O)[O-])n1CCOc1ccc(/C=C2\S/C(=N\c3ccccc3)N(Cc3ccc(Cl)cc3Cl)C2=O)cc1
InChIInChI=1S/C29H23Cl2N5O4S/c1-19-32-17-27(36(38)39)34(19)13-14-40-24-11-7-20(8-12-24)15-26-28(37)35(18-21-9-10-22(30)16-25(21)31)29(41-26)33-23-5-3-2-4-6-23/h2-12,15-17H,13-14,18H2,1H3/b26-15-,33-29-
InChIKeyUMUMPHVXMXYBOI-XQPZMNQLSA-N
MW608.51 g/mol
LogP7.29
Rot. Bonds9

About (5Z)-3-[(2,4-dichlorophenyl)methyl]-5-[[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one

(5Z)-3-[(2,4-dichlorophenyl)methyl]-5-[[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one (PubChem CID 162661092) has the molecular formula C29H23Cl2N5O4S and a molecular weight of 608.51 g/mol. Its IUPAC name is (5Z)-3-[(2,4-dichlorophenyl)methyl]-5-[[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-[(2,4-dichlorophenyl)methyl]-5-[[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
PubChem CID162661092
Molecular FormulaC29H23Cl2N5O4S
Molecular Weight608.51 g/mol
Exact Mass607.08
IUPAC Name(5Z)-3-[(2,4-dichlorophenyl)methyl]-5-[[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
SMILESCc1ncc([N+](=O)[O-])n1CCOc1ccc(/C=C2\S/C(=N\c3ccccc3)N(Cc3ccc(Cl)cc3Cl)C2=O)cc1
InChIInChI=1S/C29H23Cl2N5O4S/c1-19-32-17-27(36(38)39)34(19)13-14-40-24-11-7-20(8-12-24)15-26-28(37)35(18-21-9-10-22(30)16-25(21)31)29(41-26)33-23-5-3-2-4-6-23/h2-12,15-17H,13-14,18H2,1H3/b26-15-,33-29-
InChIKeyUMUMPHVXMXYBOI-XQPZMNQLSA-N
XLogP7.29
TPSA102.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.51
LogP ≤ 57.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-3-[(2,4-dichlorophenyl)methyl]-5-[[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-3-[(2,4-dichlorophenyl)methyl]-5-[[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one (CID 162661092) is (5Z)-3-[(2,4-dichlorophenyl)methyl]-5-[[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-3-[(2,4-dichlorophenyl)methyl]-5-[[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-3-[(2,4-dichlorophenyl)methyl]-5-[[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one is Cc1ncc([N+](=O)[O-])n1CCOc1ccc(/C=C2\S/C(=N\c3ccccc3)N(Cc3ccc(Cl)cc3Cl)C2=O)cc1.
What is the InChIKey of (5Z)-3-[(2,4-dichlorophenyl)methyl]-5-[[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one?
The InChIKey is UMUMPHVXMXYBOI-XQPZMNQLSA-N. The full InChI is InChI=1S/C29H23Cl2N5O4S/c1-19-32-17-27(36(38)39)34(19)13-14-40-24-11-7-20(8-12-24)15-26-28(37)35(18-21-9-10-22(30)16-25(21)31)29(41-26)33-23-5-3-2-4-6-23/h2-12,15-17H,13-14,18H2,1H3/b26-15-,33-29-.
What are the key properties of (5Z)-3-[(2,4-dichlorophenyl)methyl]-5-[[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one?
(5Z)-3-[(2,4-dichlorophenyl)methyl]-5-[[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one has a molecular weight of 608.51 g/mol, XLogP of 7.29, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-[(2,4-dichlorophenyl)methyl]-5-[[4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 162661092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).