(5Z)-5-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one

C20H17BrN2O3S — CID 135451327

IUPAC(5Z)-5-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
SMILESC=CCOc1c(Br)cc(/C=C2\S/C(=N/c3ccccc3)NC2=O)cc1OC
InChIInChI=1S/C20H17BrN2O3S/c1-3-9-26-18-15(21)10-13(11-16(18)25-2)12-17-19(24)23-20(27-17)22-14-7-5-4-6-8-14/h3-8,10-12H,1,9H2,2H3,(H,22,23,24)/b17-12-
InChIKeyWNGHDOWKPHPDES-ATVHPVEESA-N
MW445.34 g/mol
LogP4.91
Rot. Bonds6

About (5Z)-5-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one

(5Z)-5-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one (PubChem CID 135451327) has the molecular formula C20H17BrN2O3S and a molecular weight of 445.34 g/mol. Its IUPAC name is (5Z)-5-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
PubChem CID135451327
Molecular FormulaC20H17BrN2O3S
Molecular Weight445.34 g/mol
Exact Mass444.01
IUPAC Name(5Z)-5-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
SMILESC=CCOc1c(Br)cc(/C=C2\S/C(=N/c3ccccc3)NC2=O)cc1OC
InChIInChI=1S/C20H17BrN2O3S/c1-3-9-26-18-15(21)10-13(11-16(18)25-2)12-17-19(24)23-20(27-17)22-14-7-5-4-6-8-14/h3-8,10-12H,1,9H2,2H3,(H,22,23,24)/b17-12-
InChIKeyWNGHDOWKPHPDES-ATVHPVEESA-N
XLogP4.91
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.34
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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)-5-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one (CID 135451327) is (5Z)-5-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one is C=CCOc1c(Br)cc(/C=C2\S/C(=N/c3ccccc3)NC2=O)cc1OC.
What is the InChIKey of (5Z)-5-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one?
The InChIKey is WNGHDOWKPHPDES-ATVHPVEESA-N. The full InChI is InChI=1S/C20H17BrN2O3S/c1-3-9-26-18-15(21)10-13(11-16(18)25-2)12-17-19(24)23-20(27-17)22-14-7-5-4-6-8-14/h3-8,10-12H,1,9H2,2H3,(H,22,23,24)/b17-12-.
What are the key properties of (5Z)-5-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one?
(5Z)-5-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one has a molecular weight of 445.34 g/mol, XLogP of 4.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 135451327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).