(5Z)-5-[(3-bromo-4-prop-2-enoxyphenyl)methylidene]-2-(5-chloro-2-methoxyphenyl)imino-1,3-thiazolidin-4-one

C20H16BrClN2O3S — CID 137173630

IUPAC(5Z)-5-[(3-bromo-4-prop-2-enoxyphenyl)methylidene]-2-(5-chloro-2-methoxyphenyl)imino-1,3-thiazolidin-4-one
SMILESC=CCOc1ccc(/C=C2\S/C(=N/c3cc(Cl)ccc3OC)NC2=O)cc1Br
InChIInChI=1S/C20H16BrClN2O3S/c1-3-8-27-16-6-4-12(9-14(16)21)10-18-19(25)24-20(28-18)23-15-11-13(22)5-7-17(15)26-2/h3-7,9-11H,1,8H2,2H3,(H,23,24,25)/b18-10-
InChIKeyIBWXZKCFIOWCKT-ZDLGFXPLSA-N
MW479.78 g/mol
LogP5.57
Rot. Bonds6

About (5Z)-5-[(3-bromo-4-prop-2-enoxyphenyl)methylidene]-2-(5-chloro-2-methoxyphenyl)imino-1,3-thiazolidin-4-one

(5Z)-5-[(3-bromo-4-prop-2-enoxyphenyl)methylidene]-2-(5-chloro-2-methoxyphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 137173630) has the molecular formula C20H16BrClN2O3S and a molecular weight of 479.78 g/mol. Its IUPAC name is (5Z)-5-[(3-bromo-4-prop-2-enoxyphenyl)methylidene]-2-(5-chloro-2-methoxyphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(3-bromo-4-prop-2-enoxyphenyl)methylidene]-2-(5-chloro-2-methoxyphenyl)imino-1,3-thiazolidin-4-one
PubChem CID137173630
Molecular FormulaC20H16BrClN2O3S
Molecular Weight479.78 g/mol
Exact Mass477.98
IUPAC Name(5Z)-5-[(3-bromo-4-prop-2-enoxyphenyl)methylidene]-2-(5-chloro-2-methoxyphenyl)imino-1,3-thiazolidin-4-one
SMILESC=CCOc1ccc(/C=C2\S/C(=N/c3cc(Cl)ccc3OC)NC2=O)cc1Br
InChIInChI=1S/C20H16BrClN2O3S/c1-3-8-27-16-6-4-12(9-14(16)21)10-18-19(25)24-20(28-18)23-15-11-13(22)5-7-17(15)26-2/h3-7,9-11H,1,8H2,2H3,(H,23,24,25)/b18-10-
InChIKeyIBWXZKCFIOWCKT-ZDLGFXPLSA-N
XLogP5.57
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.78
LogP ≤ 55.57
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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Related Compounds

(5Z)-2-(5-chloro-2-methoxyphenyl)imino-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137140514
(5Z)-2-(4-chloro-2-methylphenyl)imino-5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137118757
(5Z)-5-[(3-bromo-4-prop-2-enoxyphenyl)methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one
CID 135422689
(5Z)-2-(5-chloro-2-methoxyphenyl)imino-5-[(3-ethoxy-4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137140312
2-[4-[(Z)-[2-(5-chloro-2-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid
CID 137162362
(5Z)-2-(5-chloro-2-methoxyphenyl)imino-5-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidin-4-one
CID 137173919
2-[2-bromo-4-[(Z)-[2-(5-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 137162291
(5Z)-5-[(3-bromo-4-methoxyphenyl)methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137064556
(5Z)-5-[(2-chloro-4,5-dimethoxyphenyl)methylidene]-2-(5-chloro-2-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 137162414
ethyl 2-[2-bromo-4-[(Z)-[2-(4-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 137140598
(5Z)-5-[(5-bromo-2-prop-2-enoxyphenyl)methylidene]-2-(4-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137118704
(5E)-5-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137136630

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(3-bromo-4-prop-2-enoxyphenyl)methylidene]-2-(5-chloro-2-methoxyphenyl)imino-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[(3-bromo-4-prop-2-enoxyphenyl)methylidene]-2-(5-chloro-2-methoxyphenyl)imino-1,3-thiazolidin-4-one (CID 137173630) is (5Z)-5-[(3-bromo-4-prop-2-enoxyphenyl)methylidene]-2-(5-chloro-2-methoxyphenyl)imino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(3-bromo-4-prop-2-enoxyphenyl)methylidene]-2-(5-chloro-2-methoxyphenyl)imino-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[(3-bromo-4-prop-2-enoxyphenyl)methylidene]-2-(5-chloro-2-methoxyphenyl)imino-1,3-thiazolidin-4-one is C=CCOc1ccc(/C=C2\S/C(=N/c3cc(Cl)ccc3OC)NC2=O)cc1Br.
What is the InChIKey of (5Z)-5-[(3-bromo-4-prop-2-enoxyphenyl)methylidene]-2-(5-chloro-2-methoxyphenyl)imino-1,3-thiazolidin-4-one?
The InChIKey is IBWXZKCFIOWCKT-ZDLGFXPLSA-N. The full InChI is InChI=1S/C20H16BrClN2O3S/c1-3-8-27-16-6-4-12(9-14(16)21)10-18-19(25)24-20(28-18)23-15-11-13(22)5-7-17(15)26-2/h3-7,9-11H,1,8H2,2H3,(H,23,24,25)/b18-10-.
What are the key properties of (5Z)-5-[(3-bromo-4-prop-2-enoxyphenyl)methylidene]-2-(5-chloro-2-methoxyphenyl)imino-1,3-thiazolidin-4-one?
(5Z)-5-[(3-bromo-4-prop-2-enoxyphenyl)methylidene]-2-(5-chloro-2-methoxyphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 479.78 g/mol, XLogP of 5.57, 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-4-prop-2-enoxyphenyl)methylidene]-2-(5-chloro-2-methoxyphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 137173630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).