5-[(3-bromo-4-methoxyphenyl)methylidene]-2-[(3-bromo-4-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one

C19H15Br2N3O3S — CID 135514953

IUPAC5-[(3-bromo-4-methoxyphenyl)methylidene]-2-[(3-bromo-4-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
SMILESCOc1ccc(C=NN=C2NC(=O)C(=Cc3ccc(OC)c(Br)c3)S2)cc1Br
InChIInChI=1S/C19H15Br2N3O3S/c1-26-15-5-3-11(7-13(15)20)9-17-18(25)23-19(28-17)24-22-10-12-4-6-16(27-2)14(21)8-12/h3-10H,1-2H3,(H,23,24,25)
InChIKeyUSOAHXRSMGCSNP-UHFFFAOYSA-N
MW525.22 g/mol
LogP4.82
Rot. Bonds5

About 5-[(3-bromo-4-methoxyphenyl)methylidene]-2-[(3-bromo-4-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one

5-[(3-bromo-4-methoxyphenyl)methylidene]-2-[(3-bromo-4-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one (PubChem CID 135514953) has the molecular formula C19H15Br2N3O3S and a molecular weight of 525.22 g/mol. Its IUPAC name is 5-[(3-bromo-4-methoxyphenyl)methylidene]-2-[(3-bromo-4-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[(3-bromo-4-methoxyphenyl)methylidene]-2-[(3-bromo-4-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
PubChem CID135514953
Molecular FormulaC19H15Br2N3O3S
Molecular Weight525.22 g/mol
Exact Mass522.92
IUPAC Name5-[(3-bromo-4-methoxyphenyl)methylidene]-2-[(3-bromo-4-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
SMILESCOc1ccc(C=NN=C2NC(=O)C(=Cc3ccc(OC)c(Br)c3)S2)cc1Br
InChIInChI=1S/C19H15Br2N3O3S/c1-26-15-5-3-11(7-13(15)20)9-17-18(25)23-19(28-17)24-22-10-12-4-6-16(27-2)14(21)8-12/h3-10H,1-2H3,(H,23,24,25)
InChIKeyUSOAHXRSMGCSNP-UHFFFAOYSA-N
XLogP4.82
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.22
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2Z,5E)-5-[(3-bromo-4-methoxyphenyl)methylidene]-2-[(Z)-[4-(dimethylamino)phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 136878217
(5E)-5-benzylidene-2-[(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 137206991
(5Z)-5-[(3-bromo-4-methoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135761067
(2E)-5-[(3,4-dimethoxyphenyl)methylidene]-2-[(4-propan-2-ylphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135802970
(2E,5E)-5-[(4-methoxyphenyl)methylidene]-2-[(E)-(4-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135505964
(2E)-2-[(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-5-[(2-fluorophenyl)methylidene]-1,3-thiazolidin-4-one
CID 135736424
N-[(5Z)-5-[(3-bromo-4-methoxyphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]benzamide
CID 137124454
(2E,5E)-5-[(2,4-dimethoxyphenyl)methylidene]-2-[(Z)-(4-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135531577
(5Z)-5-[(2,4-dimethoxyphenyl)methylidene]-2-[(4-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 137207064
(5Z)-5-[(3-bromo-4-methoxyphenyl)methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137064556
(2Z)-2-[(3-bromo-4-methoxyphenyl)methylidene]-4H-1,4-benzothiazin-3-one
CID 92967150
(5Z)-5-[(3-bromo-4-prop-2-enoxyphenyl)methylidene]-2-(5-chloro-2-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 137173630

Frequently Asked Questions

What is the IUPAC name of 5-[(3-bromo-4-methoxyphenyl)methylidene]-2-[(3-bromo-4-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The IUPAC name of 5-[(3-bromo-4-methoxyphenyl)methylidene]-2-[(3-bromo-4-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one (CID 135514953) is 5-[(3-bromo-4-methoxyphenyl)methylidene]-2-[(3-bromo-4-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[(3-bromo-4-methoxyphenyl)methylidene]-2-[(3-bromo-4-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[(3-bromo-4-methoxyphenyl)methylidene]-2-[(3-bromo-4-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one is COc1ccc(C=NN=C2NC(=O)C(=Cc3ccc(OC)c(Br)c3)S2)cc1Br.
What is the InChIKey of 5-[(3-bromo-4-methoxyphenyl)methylidene]-2-[(3-bromo-4-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
The InChIKey is USOAHXRSMGCSNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Br2N3O3S/c1-26-15-5-3-11(7-13(15)20)9-17-18(25)23-19(28-17)24-22-10-12-4-6-16(27-2)14(21)8-12/h3-10H,1-2H3,(H,23,24,25).
What are the key properties of 5-[(3-bromo-4-methoxyphenyl)methylidene]-2-[(3-bromo-4-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one?
5-[(3-bromo-4-methoxyphenyl)methylidene]-2-[(3-bromo-4-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one has a molecular weight of 525.22 g/mol, XLogP of 4.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-bromo-4-methoxyphenyl)methylidene]-2-[(3-bromo-4-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 135514953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).