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

C19H17BrN2O2S — CID 137074846

IUPAC(5Z)-5-[(3-bromo-4-propoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
SMILESCCCOc1ccc(/C=C2\S/C(=N/c3ccccc3)NC2=O)cc1Br
InChIInChI=1S/C19H17BrN2O2S/c1-2-10-24-16-9-8-13(11-15(16)20)12-17-18(23)22-19(25-17)21-14-6-4-3-5-7-14/h3-9,11-12H,2,10H2,1H3,(H,21,22,23)/b17-12-
InChIKeyRYBUGBSQLQUZHZ-ATVHPVEESA-N
MW417.33 g/mol
LogP5.13
Rot. Bonds5

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

(5Z)-5-[(3-bromo-4-propoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one (PubChem CID 137074846) has the molecular formula C19H17BrN2O2S and a molecular weight of 417.33 g/mol. Its IUPAC name is (5Z)-5-[(3-bromo-4-propoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(3-bromo-4-propoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
PubChem CID137074846
Molecular FormulaC19H17BrN2O2S
Molecular Weight417.33 g/mol
Exact Mass416.02
IUPAC Name(5Z)-5-[(3-bromo-4-propoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
SMILESCCCOc1ccc(/C=C2\S/C(=N/c3ccccc3)NC2=O)cc1Br
InChIInChI=1S/C19H17BrN2O2S/c1-2-10-24-16-9-8-13(11-15(16)20)12-17-18(23)22-19(25-17)21-14-6-4-3-5-7-14/h3-9,11-12H,2,10H2,1H3,(H,21,22,23)/b17-12-
InChIKeyRYBUGBSQLQUZHZ-ATVHPVEESA-N
XLogP5.13
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.33
LogP ≤ 55.13
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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Related Compounds

(5Z)-5-[(3-methoxy-4-propoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135841224
(5Z)-5-[(3-bromo-4-methoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135761067
(5E)-5-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 135642512
5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135478484
5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135414214
5-[(3-chloro-4-methoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135543283
ethyl 2-[2-bromo-4-[(E)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 135435579
5-[(4-ethoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135420449
(5E)-5-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 137076455
2-[2-bromo-4-[[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
CID 135534005
ethyl 2-[2-bromo-4-[[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 135399344
(5Z)-5-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135841242

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(3-bromo-4-propoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[(3-bromo-4-propoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one (CID 137074846) is (5Z)-5-[(3-bromo-4-propoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(3-bromo-4-propoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[(3-bromo-4-propoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one is CCCOc1ccc(/C=C2\S/C(=N/c3ccccc3)NC2=O)cc1Br.
What is the InChIKey of (5Z)-5-[(3-bromo-4-propoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one?
The InChIKey is RYBUGBSQLQUZHZ-ATVHPVEESA-N. The full InChI is InChI=1S/C19H17BrN2O2S/c1-2-10-24-16-9-8-13(11-15(16)20)12-17-18(23)22-19(25-17)21-14-6-4-3-5-7-14/h3-9,11-12H,2,10H2,1H3,(H,21,22,23)/b17-12-.
What are the key properties of (5Z)-5-[(3-bromo-4-propoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one?
(5Z)-5-[(3-bromo-4-propoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one has a molecular weight of 417.33 g/mol, XLogP of 5.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(3-bromo-4-propoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 137074846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).