(5E)-5-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-2-(2,3-dimethylphenyl)imino-1,3-thiazolidin-4-one

C22H19BrN2O3S — CID 135781826

IUPAC(5E)-5-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-2-(2,3-dimethylphenyl)imino-1,3-thiazolidin-4-one
SMILESC#CCOc1c(Br)cc(/C=C2/S/C(=N\c3cccc(C)c3C)NC2=O)cc1OC
InChIInChI=1S/C22H19BrN2O3S/c1-5-9-28-20-16(23)10-15(11-18(20)27-4)12-19-21(26)25-22(29-19)24-17-8-6-7-13(2)14(17)3/h1,6-8,10-12H,9H2,2-4H3,(H,24,25,26)/b19-12+
InChIKeyPSCKDKPCPJFAFK-XDHOZWIPSA-N
MW471.38 g/mol
LogP4.98
Rot. Bonds5

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

(5E)-5-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-2-(2,3-dimethylphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 135781826) has the molecular formula C22H19BrN2O3S and a molecular weight of 471.38 g/mol. Its IUPAC name is (5E)-5-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-2-(2,3-dimethylphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-2-(2,3-dimethylphenyl)imino-1,3-thiazolidin-4-one
PubChem CID135781826
Molecular FormulaC22H19BrN2O3S
Molecular Weight471.38 g/mol
Exact Mass470.03
IUPAC Name(5E)-5-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-2-(2,3-dimethylphenyl)imino-1,3-thiazolidin-4-one
SMILESC#CCOc1c(Br)cc(/C=C2/S/C(=N\c3cccc(C)c3C)NC2=O)cc1OC
InChIInChI=1S/C22H19BrN2O3S/c1-5-9-28-20-16(23)10-15(11-18(20)27-4)12-19-21(26)25-22(29-19)24-17-8-6-7-13(2)14(17)3/h1,6-8,10-12H,9H2,2-4H3,(H,24,25,26)/b19-12+
InChIKeyPSCKDKPCPJFAFK-XDHOZWIPSA-N
XLogP4.98
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.38
LogP ≤ 54.98
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

5-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-2-naphthalen-1-ylimino-1,3-thiazolidin-4-one
CID 135514816
(5Z)-5-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-2-(3-chloro-4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 135418610
(5Z)-2-(2,3-dimethylphenyl)imino-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135518517
(5Z)-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2-(2-methylphenyl)imino-1,3-thiazolidin-4-one
CID 135642564
(5E)-2-(3-chloro-2-methylphenyl)imino-5-[(3,5-dibromo-4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137136702
(5E)-2-(3-chloro-2-methylphenyl)imino-5-[(3,5-diiodo-4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137077171
2-(3-chloro-2-methylphenyl)imino-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135447199
(5E)-5-[(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one
CID 137139062
2-[4-[(Z)-[2-(2,3-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetic acid
CID 137100119
(5E)-5-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(2,3-dichlorophenyl)imino-1,3-thiazolidin-4-one
CID 137080860
2-[2-bromo-4-[(Z)-[2-(3,4-dimethyl-5-nitrophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]acetonitrile
CID 137035766
(5E)-5-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one
CID 135708565

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-2-(2,3-dimethylphenyl)imino-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-2-(2,3-dimethylphenyl)imino-1,3-thiazolidin-4-one (CID 135781826) is (5E)-5-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-2-(2,3-dimethylphenyl)imino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-2-(2,3-dimethylphenyl)imino-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-2-(2,3-dimethylphenyl)imino-1,3-thiazolidin-4-one is C#CCOc1c(Br)cc(/C=C2/S/C(=N\c3cccc(C)c3C)NC2=O)cc1OC.
What is the InChIKey of (5E)-5-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-2-(2,3-dimethylphenyl)imino-1,3-thiazolidin-4-one?
The InChIKey is PSCKDKPCPJFAFK-XDHOZWIPSA-N. The full InChI is InChI=1S/C22H19BrN2O3S/c1-5-9-28-20-16(23)10-15(11-18(20)27-4)12-19-21(26)25-22(29-19)24-17-8-6-7-13(2)14(17)3/h1,6-8,10-12H,9H2,2-4H3,(H,24,25,26)/b19-12+.
What are the key properties of (5E)-5-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-2-(2,3-dimethylphenyl)imino-1,3-thiazolidin-4-one?
(5E)-5-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-2-(2,3-dimethylphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 471.38 g/mol, XLogP of 4.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-2-(2,3-dimethylphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 135781826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).