2-[2-bromo-4-[[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide

C19H16BrN3O3S — CID 135534005

IUPAC2-[2-bromo-4-[[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
SMILESCc1ccc(/N=C2/NC(=O)C(=Cc3ccc(OCC(N)=O)c(Br)c3)S2)cc1
InChIInChI=1S/C19H16BrN3O3S/c1-11-2-5-13(6-3-11)22-19-23-18(25)16(27-19)9-12-4-7-15(14(20)8-12)26-10-17(21)24/h2-9H,10H2,1H3,(H2,21,24)(H,22,23,25)
InChIKeyFXBMCADGVHTZJX-UHFFFAOYSA-N
MW446.33 g/mol
LogP3.51
Rot. Bonds5

About 2-[2-bromo-4-[[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide

2-[2-bromo-4-[[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide (PubChem CID 135534005) has the molecular formula C19H16BrN3O3S and a molecular weight of 446.33 g/mol. Its IUPAC name is 2-[2-bromo-4-[[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide.

Molecular Properties

Compound Name2-[2-bromo-4-[[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
PubChem CID135534005
Molecular FormulaC19H16BrN3O3S
Molecular Weight446.33 g/mol
Exact Mass445.01
IUPAC Name2-[2-bromo-4-[[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
SMILESCc1ccc(/N=C2/NC(=O)C(=Cc3ccc(OCC(N)=O)c(Br)c3)S2)cc1
InChIInChI=1S/C19H16BrN3O3S/c1-11-2-5-13(6-3-11)22-19-23-18(25)16(27-19)9-12-4-7-15(14(20)8-12)26-10-17(21)24/h2-9H,10H2,1H3,(H2,21,24)(H,22,23,25)
InChIKeyFXBMCADGVHTZJX-UHFFFAOYSA-N
XLogP3.51
TPSA93.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.33
LogP ≤ 53.51
H-Bond Donors ≤ 52
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-[2-methoxy-4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
CID 137074123
(5Z)-5-[[3-bromo-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137168139
ethyl 2-[2-bromo-4-[(E)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 135435579
2-[4-[[2-(4-bromophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-chlorophenoxy]acetamide
CID 135537351
ethyl 2-[2-bromo-4-[[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 135399344
2-[2-bromo-4-[(E)-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 137139183
methyl 2-[2-bromo-4-[(E)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 137034535
ethyl 2-[2-bromo-4-[(Z)-[2-(4-bromo-3,5-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 137021293
(5E)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137079933
ethyl 2-[2-methoxy-4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 137035923
2-[4-[(Z)-[2-(3-chloro-4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetamide
CID 135511659
methyl 2-[2-iodo-4-[(E)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 137080883

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-4-[[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide?
The IUPAC name of 2-[2-bromo-4-[[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide (CID 135534005) is 2-[2-bromo-4-[[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide.
What is the SMILES notation for 2-[2-bromo-4-[[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide?
The canonical SMILES for 2-[2-bromo-4-[[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide is Cc1ccc(/N=C2/NC(=O)C(=Cc3ccc(OCC(N)=O)c(Br)c3)S2)cc1.
What is the InChIKey of 2-[2-bromo-4-[[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide?
The InChIKey is FXBMCADGVHTZJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrN3O3S/c1-11-2-5-13(6-3-11)22-19-23-18(25)16(27-19)9-12-4-7-15(14(20)8-12)26-10-17(21)24/h2-9H,10H2,1H3,(H2,21,24)(H,22,23,25).
What are the key properties of 2-[2-bromo-4-[[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide?
2-[2-bromo-4-[[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide has a molecular weight of 446.33 g/mol, XLogP of 3.51, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-4-[[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide is sourced from PubChem (CID 135534005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).