(5Z)-3-(4-bromophenyl)-2-imino-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one

C23H17BrN2O2S — CID 118732628

IUPAC(5Z)-3-(4-bromophenyl)-2-imino-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
SMILES[H]/N=C1\S/C(=C\c2ccc(OCc3ccccc3)cc2)C(=O)N1c1ccc(Br)cc1
InChIInChI=1S/C23H17BrN2O2S/c24-18-8-10-19(11-9-18)26-22(27)21(29-23(26)25)14-16-6-12-20(13-7-16)28-15-17-4-2-1-3-5-17/h1-14,25H,15H2/b21-14-,25-23-
InChIKeyAOWXSNLGZDHIIV-MZURAFEFSA-N
MW465.37 g/mol
LogP6.08
Rot. Bonds5

About (5Z)-3-(4-bromophenyl)-2-imino-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one

(5Z)-3-(4-bromophenyl)-2-imino-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 118732628) has the molecular formula C23H17BrN2O2S and a molecular weight of 465.37 g/mol. Its IUPAC name is (5Z)-3-(4-bromophenyl)-2-imino-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-(4-bromophenyl)-2-imino-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
PubChem CID118732628
Molecular FormulaC23H17BrN2O2S
Molecular Weight465.37 g/mol
Exact Mass464.02
IUPAC Name(5Z)-3-(4-bromophenyl)-2-imino-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
SMILES[H]/N=C1\S/C(=C\c2ccc(OCc3ccccc3)cc2)C(=O)N1c1ccc(Br)cc1
InChIInChI=1S/C23H17BrN2O2S/c24-18-8-10-19(11-9-18)26-22(27)21(29-23(26)25)14-16-6-12-20(13-7-16)28-15-17-4-2-1-3-5-17/h1-14,25H,15H2/b21-14-,25-23-
InChIKeyAOWXSNLGZDHIIV-MZURAFEFSA-N
XLogP6.08
TPSA53.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.37
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-3-(4-bromophenyl)-2-imino-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-3-(4-bromophenyl)-2-imino-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one (CID 118732628) is (5Z)-3-(4-bromophenyl)-2-imino-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-3-(4-bromophenyl)-2-imino-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-3-(4-bromophenyl)-2-imino-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one is [H]/N=C1\S/C(=C\c2ccc(OCc3ccccc3)cc2)C(=O)N1c1ccc(Br)cc1.
What is the InChIKey of (5Z)-3-(4-bromophenyl)-2-imino-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The InChIKey is AOWXSNLGZDHIIV-MZURAFEFSA-N. The full InChI is InChI=1S/C23H17BrN2O2S/c24-18-8-10-19(11-9-18)26-22(27)21(29-23(26)25)14-16-6-12-20(13-7-16)28-15-17-4-2-1-3-5-17/h1-14,25H,15H2/b21-14-,25-23-.
What are the key properties of (5Z)-3-(4-bromophenyl)-2-imino-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
(5Z)-3-(4-bromophenyl)-2-imino-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 465.37 g/mol, XLogP of 6.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-(4-bromophenyl)-2-imino-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 118732628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).