(5Z)-5-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-2-(3-chloro-4-methylphenyl)imino-1,3-thiazolidin-4-one

C21H16BrClN2O3S — CID 135418610

IUPAC(5Z)-5-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-2-(3-chloro-4-methylphenyl)imino-1,3-thiazolidin-4-one
SMILESC#CCOc1c(Br)cc(/C=C2\S/C(=N/c3ccc(C)c(Cl)c3)NC2=O)cc1OC
InChIInChI=1S/C21H16BrClN2O3S/c1-4-7-28-19-15(22)8-13(9-17(19)27-3)10-18-20(26)25-21(29-18)24-14-6-5-12(2)16(23)11-14/h1,5-6,8-11H,7H2,2-3H3,(H,24,25,26)/b18-10-
InChIKeyOIXFPLSCFAWVQE-ZDLGFXPLSA-N
MW491.79 g/mol
LogP5.32
Rot. Bonds5

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

(5Z)-5-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-2-(3-chloro-4-methylphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 135418610) has the molecular formula C21H16BrClN2O3S and a molecular weight of 491.79 g/mol. Its IUPAC name is (5Z)-5-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-2-(3-chloro-4-methylphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-2-(3-chloro-4-methylphenyl)imino-1,3-thiazolidin-4-one
PubChem CID135418610
Molecular FormulaC21H16BrClN2O3S
Molecular Weight491.79 g/mol
Exact Mass489.98
IUPAC Name(5Z)-5-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-2-(3-chloro-4-methylphenyl)imino-1,3-thiazolidin-4-one
SMILESC#CCOc1c(Br)cc(/C=C2\S/C(=N/c3ccc(C)c(Cl)c3)NC2=O)cc1OC
InChIInChI=1S/C21H16BrClN2O3S/c1-4-7-28-19-15(22)8-13(9-17(19)27-3)10-18-20(26)25-21(29-18)24-14-6-5-12(2)16(23)11-14/h1,5-6,8-11H,7H2,2-3H3,(H,24,25,26)/b18-10-
InChIKeyOIXFPLSCFAWVQE-ZDLGFXPLSA-N
XLogP5.32
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.79
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5E)-5-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137080807
(5E)-5-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-2-(2,3-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 135781826
5-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-2-naphthalen-1-ylimino-1,3-thiazolidin-4-one
CID 135514816
(5E)-5-[(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one
CID 137139062
2-[2-bromo-4-[(Z)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetonitrile
CID 137035764
(5Z)-5-[(3,5-dibromo-4-methoxyphenyl)methylidene]-2-(3,4-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 135451319
(5Z)-2-(3-chloro-4-methylphenyl)imino-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137064740
(5Z)-2-(3-chloro-4-methylphenyl)imino-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137064730
(5Z)-5-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(4-chlorophenyl)imino-1,3-thiazolidin-4-one
CID 137074955
(5E)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137080144
(5Z)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137074515
(5E)-5-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-2-(3,4-dichlorophenyl)imino-1,3-thiazolidin-4-one
CID 137063183

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-2-(3-chloro-4-methylphenyl)imino-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-2-(3-chloro-4-methylphenyl)imino-1,3-thiazolidin-4-one (CID 135418610) is (5Z)-5-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-2-(3-chloro-4-methylphenyl)imino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-2-(3-chloro-4-methylphenyl)imino-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-2-(3-chloro-4-methylphenyl)imino-1,3-thiazolidin-4-one is C#CCOc1c(Br)cc(/C=C2\S/C(=N/c3ccc(C)c(Cl)c3)NC2=O)cc1OC.
What is the InChIKey of (5Z)-5-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-2-(3-chloro-4-methylphenyl)imino-1,3-thiazolidin-4-one?
The InChIKey is OIXFPLSCFAWVQE-ZDLGFXPLSA-N. The full InChI is InChI=1S/C21H16BrClN2O3S/c1-4-7-28-19-15(22)8-13(9-17(19)27-3)10-18-20(26)25-21(29-18)24-14-6-5-12(2)16(23)11-14/h1,5-6,8-11H,7H2,2-3H3,(H,24,25,26)/b18-10-.
What are the key properties of (5Z)-5-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-2-(3-chloro-4-methylphenyl)imino-1,3-thiazolidin-4-one?
(5Z)-5-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-2-(3-chloro-4-methylphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 491.79 g/mol, XLogP of 5.32, 5 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-ynoxyphenyl)methylidene]-2-(3-chloro-4-methylphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 135418610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).