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

C19H18BrN3O2S — CID 135470195

IUPAC5-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
SMILESCOc1ccc(/N=C2\NC(=O)C(=Cc3ccc(N(C)C)c(Br)c3)S2)cc1
InChIInChI=1S/C19H18BrN3O2S/c1-23(2)16-9-4-12(10-15(16)20)11-17-18(24)22-19(26-17)21-13-5-7-14(25-3)8-6-13/h4-11H,1-3H3,(H,21,22,24)
InChIKeyVCFWTJGYSBKSIT-UHFFFAOYSA-N
MW432.34 g/mol
LogP4.42
Rot. Bonds4

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

5-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 135470195) has the molecular formula C19H18BrN3O2S and a molecular weight of 432.34 g/mol. Its IUPAC name is 5-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
PubChem CID135470195
Molecular FormulaC19H18BrN3O2S
Molecular Weight432.34 g/mol
Exact Mass431.03
IUPAC Name5-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
SMILESCOc1ccc(/N=C2\NC(=O)C(=Cc3ccc(N(C)C)c(Br)c3)S2)cc1
InChIInChI=1S/C19H18BrN3O2S/c1-23(2)16-9-4-12(10-15(16)20)11-17-18(24)22-19(26-17)21-13-5-7-14(25-3)8-6-13/h4-11H,1-3H3,(H,21,22,24)
InChIKeyVCFWTJGYSBKSIT-UHFFFAOYSA-N
XLogP4.42
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.34
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5E)-2-(4-chlorophenyl)imino-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 136782250
2-(4-hydroxyphenyl)imino-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135447185
(5Z)-5-[(3-chlorophenyl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 137020566
(5E)-5-[[3-bromo-4-(diethylamino)phenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137080227
(5Z)-5-[(3-bromo-4-methoxyphenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
CID 135761067
(5E)-5-[(3-fluorophenyl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 135868134
2-[2,6-dibromo-4-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 137051049
(5Z)-5-[(4-ethylphenyl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 135563198
5-[(2-bromophenyl)methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 135502880
(5E)-5-[[3,5-dibromo-4-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 137080116
2-(4-methoxyphenyl)imino-5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135468978
4-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzonitrile
CID 135868136

Frequently Asked Questions

What is the IUPAC name of 5-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one?
The IUPAC name of 5-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one (CID 135470195) is 5-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one is COc1ccc(/N=C2\NC(=O)C(=Cc3ccc(N(C)C)c(Br)c3)S2)cc1.
What is the InChIKey of 5-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one?
The InChIKey is VCFWTJGYSBKSIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrN3O2S/c1-23(2)16-9-4-12(10-15(16)20)11-17-18(24)22-19(26-17)21-13-5-7-14(25-3)8-6-13/h4-11H,1-3H3,(H,21,22,24).
What are the key properties of 5-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one?
5-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 432.34 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 135470195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).