(5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidin-4-one

C22H23BrN2O3S — CID 137021309

IUPAC(5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidin-4-one
SMILESCOc1cc(/C=C2\S/C(=N/c3cc(C)c(Br)c(C)c3)NC2=O)ccc1OC(C)C
InChIInChI=1S/C22H23BrN2O3S/c1-12(2)28-17-7-6-15(10-18(17)27-5)11-19-21(26)25-22(29-19)24-16-8-13(3)20(23)14(4)9-16/h6-12H,1-5H3,(H,24,25,26)/b19-11-
InChIKeyBRXLRVWCMVYAPZ-ODLFYWEKSA-N
MW475.41 g/mol
LogP5.75
Rot. Bonds5

About (5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidin-4-one

(5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 137021309) has the molecular formula C22H23BrN2O3S and a molecular weight of 475.41 g/mol. Its IUPAC name is (5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidin-4-one
PubChem CID137021309
Molecular FormulaC22H23BrN2O3S
Molecular Weight475.41 g/mol
Exact Mass474.06
IUPAC Name(5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidin-4-one
SMILESCOc1cc(/C=C2\S/C(=N/c3cc(C)c(Br)c(C)c3)NC2=O)ccc1OC(C)C
InChIInChI=1S/C22H23BrN2O3S/c1-12(2)28-17-7-6-15(10-18(17)27-5)11-19-21(26)25-22(29-19)24-16-8-13(3)20(23)14(4)9-16/h6-12H,1-5H3,(H,24,25,26)/b19-11-
InChIKeyBRXLRVWCMVYAPZ-ODLFYWEKSA-N
XLogP5.75
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.41
LogP ≤ 55.75
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'}

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Related Compounds

2-(4-methoxyphenyl)imino-5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135468978
(5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidin-4-one
CID 137020548
(5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidin-4-one
CID 137021005
(5E)-5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2-(4-bromo-3,5-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 137021207
(5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137021398
(5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[(2,5-dimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137020296
2-[4-[(E)-[2-(3,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]butanoic acid
CID 135941601
(5E)-5-[[4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 137080929
(5E)-5-[[4-[(2R)-butan-2-yl]oxy-3-methoxyphenyl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 137080927
(2S)-2-[2-methoxy-4-[(Z)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 137060819
(5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137063955
2-[2-methoxy-4-[(E)-[2-(3-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 135838584

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidin-4-one (CID 137021309) is (5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidin-4-one is COc1cc(/C=C2\S/C(=N/c3cc(C)c(Br)c(C)c3)NC2=O)ccc1OC(C)C.
What is the InChIKey of (5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The InChIKey is BRXLRVWCMVYAPZ-ODLFYWEKSA-N. The full InChI is InChI=1S/C22H23BrN2O3S/c1-12(2)28-17-7-6-15(10-18(17)27-5)11-19-21(26)25-22(29-19)24-16-8-13(3)20(23)14(4)9-16/h6-12H,1-5H3,(H,24,25,26)/b19-11-.
What are the key properties of (5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidin-4-one?
(5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 475.41 g/mol, XLogP of 5.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-(4-bromo-3,5-dimethylphenyl)imino-5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 137021309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).