N-(4-bromo-2-methylphenyl)-2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide

C19H15BrN2O4S — CID 162653715

IUPACN-(4-bromo-2-methylphenyl)-2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide
SMILESCc1cc(Br)ccc1NC(=O)COc1ccc(/C=C2\SC(=O)NC2=O)cc1
InChIInChI=1S/C19H15BrN2O4S/c1-11-8-13(20)4-7-15(11)21-17(23)10-26-14-5-2-12(3-6-14)9-16-18(24)22-19(25)27-16/h2-9H,10H2,1H3,(H,21,23)(H,22,24,25)/b16-9-
InChIKeyHBFAHIRHKNEWGK-SXGWCWSVSA-N
MW447.31 g/mol
LogP4.10
Rot. Bonds5

About N-(4-bromo-2-methylphenyl)-2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide

N-(4-bromo-2-methylphenyl)-2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide (PubChem CID 162653715) has the molecular formula C19H15BrN2O4S and a molecular weight of 447.31 g/mol. Its IUPAC name is N-(4-bromo-2-methylphenyl)-2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide.

Molecular Properties

Compound NameN-(4-bromo-2-methylphenyl)-2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide
PubChem CID162653715
Molecular FormulaC19H15BrN2O4S
Molecular Weight447.31 g/mol
Exact Mass445.99
IUPAC NameN-(4-bromo-2-methylphenyl)-2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide
SMILESCc1cc(Br)ccc1NC(=O)COc1ccc(/C=C2\SC(=O)NC2=O)cc1
InChIInChI=1S/C19H15BrN2O4S/c1-11-8-13(20)4-7-15(11)21-17(23)10-26-14-5-2-12(3-6-14)9-16-18(24)22-19(25)27-16/h2-9H,10H2,1H3,(H,21,23)(H,22,24,25)/b16-9-
InChIKeyHBFAHIRHKNEWGK-SXGWCWSVSA-N
XLogP4.10
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.31
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

N-(2,4-dimethylphenyl)-2-[4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide
CID 18808558
2-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 54613211
N-(2-chlorophenyl)-2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide
CID 18808430
N-(4-bromo-2-methylphenyl)-2-(4-ethoxyphenoxy)acetamide
CID 7613552
2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(5-methyl-1,3-thiazol-2-yl)acetamide
CID 46947462
2-[4-[[2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetyl]amino]phenoxy]acetic acid
CID 91755034
methyl 2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate
CID 18722852
N-(4-bromo-2-chlorophenyl)-2-[4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide
CID 18772982
2-[3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(3-methylphenyl)acetamide
CID 16634167
2-(4-bromophenoxy)-N-(2,4-dimethylphenyl)acetamide
CID 874144
N-(4-bromophenyl)-2-[4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
CID 137063871
N-(4-bromo-2,6-dimethylphenyl)-2-[4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide
CID 18772962

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-methylphenyl)-2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide?
The IUPAC name of N-(4-bromo-2-methylphenyl)-2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide (CID 162653715) is N-(4-bromo-2-methylphenyl)-2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide.
What is the SMILES notation for N-(4-bromo-2-methylphenyl)-2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide?
The canonical SMILES for N-(4-bromo-2-methylphenyl)-2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide is Cc1cc(Br)ccc1NC(=O)COc1ccc(/C=C2\SC(=O)NC2=O)cc1.
What is the InChIKey of N-(4-bromo-2-methylphenyl)-2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide?
The InChIKey is HBFAHIRHKNEWGK-SXGWCWSVSA-N. The full InChI is InChI=1S/C19H15BrN2O4S/c1-11-8-13(20)4-7-15(11)21-17(23)10-26-14-5-2-12(3-6-14)9-16-18(24)22-19(25)27-16/h2-9H,10H2,1H3,(H,21,23)(H,22,24,25)/b16-9-.
What are the key properties of N-(4-bromo-2-methylphenyl)-2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide?
N-(4-bromo-2-methylphenyl)-2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide has a molecular weight of 447.31 g/mol, XLogP of 4.10, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-methylphenyl)-2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide is sourced from PubChem (CID 162653715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).