2-[4-[[2-(4-bromophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-chlorophenoxy]acetamide

C18H13BrClN3O3S — CID 135537351

IUPAC2-[4-[[2-(4-bromophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-chlorophenoxy]acetamide
SMILESNC(=O)COc1ccc(C=C2S/C(=N\c3ccc(Br)cc3)NC2=O)cc1Cl
InChIInChI=1S/C18H13BrClN3O3S/c19-11-2-4-12(5-3-11)22-18-23-17(25)15(27-18)8-10-1-6-14(13(20)7-10)26-9-16(21)24/h1-8H,9H2,(H2,21,24)(H,22,23,25)
InChIKeyRVVGHDKLYLKGPY-UHFFFAOYSA-N
MW466.74 g/mol
LogP3.86
Rot. Bonds5

About 2-[4-[[2-(4-bromophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-chlorophenoxy]acetamide

2-[4-[[2-(4-bromophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-chlorophenoxy]acetamide (PubChem CID 135537351) has the molecular formula C18H13BrClN3O3S and a molecular weight of 466.74 g/mol. Its IUPAC name is 2-[4-[[2-(4-bromophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-chlorophenoxy]acetamide.

Molecular Properties

Compound Name2-[4-[[2-(4-bromophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-chlorophenoxy]acetamide
PubChem CID135537351
Molecular FormulaC18H13BrClN3O3S
Molecular Weight466.74 g/mol
Exact Mass464.95
IUPAC Name2-[4-[[2-(4-bromophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-chlorophenoxy]acetamide
SMILESNC(=O)COc1ccc(C=C2S/C(=N\c3ccc(Br)cc3)NC2=O)cc1Cl
InChIInChI=1S/C18H13BrClN3O3S/c19-11-2-4-12(5-3-11)22-18-23-17(25)15(27-18)8-10-1-6-14(13(20)7-10)26-9-16(21)24/h1-8H,9H2,(H2,21,24)(H,22,23,25)
InChIKeyRVVGHDKLYLKGPY-UHFFFAOYSA-N
XLogP3.86
TPSA93.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.74
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_C(13)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[2-bromo-4-[[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
CID 135534005
2-[2-chloro-4-[(E)-[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 135991995
2-[2-chloro-4-[(E)-[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 135838777
2-[4-[(Z)-[2-(3-chloro-4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetamide
CID 135511659
2-[2-chloro-4-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-chlorophenyl)acetamide
CID 137073983
2-[2-methoxy-4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
CID 137074123
ethyl 2-[2-bromo-4-[(E)-[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 135435579
2-[2-chloro-4-[(Z)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(3-chloro-4-methylphenyl)acetamide
CID 137074464
2-[2-chloro-4-[[2-(4-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2-fluorophenyl)acetamide
CID 135458574
ethyl 2-[2-bromo-4-[[2-(4-ethylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetate
CID 135399344
2-[4-[[2-(4-ethoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
CID 135423622
(5Z)-2-(4-bromophenyl)imino-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 137021418

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(4-bromophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-chlorophenoxy]acetamide?
The IUPAC name of 2-[4-[[2-(4-bromophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-chlorophenoxy]acetamide (CID 135537351) is 2-[4-[[2-(4-bromophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-chlorophenoxy]acetamide.
What is the SMILES notation for 2-[4-[[2-(4-bromophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-chlorophenoxy]acetamide?
The canonical SMILES for 2-[4-[[2-(4-bromophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-chlorophenoxy]acetamide is NC(=O)COc1ccc(C=C2S/C(=N\c3ccc(Br)cc3)NC2=O)cc1Cl.
What is the InChIKey of 2-[4-[[2-(4-bromophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-chlorophenoxy]acetamide?
The InChIKey is RVVGHDKLYLKGPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrClN3O3S/c19-11-2-4-12(5-3-11)22-18-23-17(25)15(27-18)8-10-1-6-14(13(20)7-10)26-9-16(21)24/h1-8H,9H2,(H2,21,24)(H,22,23,25).
What are the key properties of 2-[4-[[2-(4-bromophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-chlorophenoxy]acetamide?
2-[4-[[2-(4-bromophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-chlorophenoxy]acetamide has a molecular weight of 466.74 g/mol, XLogP of 3.86, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-(4-bromophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-chlorophenoxy]acetamide is sourced from PubChem (CID 135537351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).