N-[4-[(Z)-[3-[(3-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]acetamide

C19H15BrN2O3S — CID 126182477

IUPACN-[4-[(Z)-[3-[(3-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(/C=C2\SC(=O)N(Cc3cccc(Br)c3)C2=O)cc1
InChIInChI=1S/C19H15BrN2O3S/c1-12(23)21-16-7-5-13(6-8-16)10-17-18(24)22(19(25)26-17)11-14-3-2-4-15(20)9-14/h2-10H,11H2,1H3,(H,21,23)/b17-10-
InChIKeyYQJKHUMZXTUXJW-YVLHZVERSA-N
MW431.31 g/mol
LogP4.64
Rot. Bonds4

About N-[4-[(Z)-[3-[(3-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]acetamide

N-[4-[(Z)-[3-[(3-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]acetamide (PubChem CID 126182477) has the molecular formula C19H15BrN2O3S and a molecular weight of 431.31 g/mol. Its IUPAC name is N-[4-[(Z)-[3-[(3-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[(Z)-[3-[(3-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]acetamide
PubChem CID126182477
Molecular FormulaC19H15BrN2O3S
Molecular Weight431.31 g/mol
Exact Mass430.00
IUPAC NameN-[4-[(Z)-[3-[(3-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(/C=C2\SC(=O)N(Cc3cccc(Br)c3)C2=O)cc1
InChIInChI=1S/C19H15BrN2O3S/c1-12(23)21-16-7-5-13(6-8-16)10-17-18(24)22(19(25)26-17)11-14-3-2-4-15(20)9-14/h2-10H,11H2,1H3,(H,21,23)/b17-10-
InChIKeyYQJKHUMZXTUXJW-YVLHZVERSA-N
XLogP4.64
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.31
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[4-[(E)-[3-[(4-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]acetamide
CID 18773378
N-[4-[(Z)-[3-[(3,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]acetamide
CID 6108915
2-[4-[(Z)-[3-[(3-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]-N-phenylacetamide
CID 126171703
(5E)-3-[(3-bromophenyl)methyl]-5-[(3-chlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126158947
(5Z)-5-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-3-[(3-bromophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 126365843
3-[(3-bromophenyl)methyl]-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 5185245
2-[(5Z)-5-[(4-acetamidophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-bromophenyl)acetamide
CID 126350347
3-[(3-bromophenyl)methyl]-5-(pyridin-3-ylmethylidene)-1,3-thiazolidine-2,4-dione
CID 73462930
2-[(5Z)-5-[(4-acetamidophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3,5-dimethylphenyl)acetamide
CID 126365699
methyl 2-[4-[(E)-[3-[(3-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetate
CID 126172022
(5Z)-3-[(3-bromophenyl)methyl]-5-[(4-chloro-3-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126175274
N-[4-[(Z)-[3-(3-bromophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl]acetamide
CID 126199256

Frequently Asked Questions

What is the IUPAC name of N-[4-[(Z)-[3-[(3-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]acetamide?
The IUPAC name of N-[4-[(Z)-[3-[(3-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]acetamide (CID 126182477) is N-[4-[(Z)-[3-[(3-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[(Z)-[3-[(3-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]acetamide?
The canonical SMILES for N-[4-[(Z)-[3-[(3-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]acetamide is CC(=O)Nc1ccc(/C=C2\SC(=O)N(Cc3cccc(Br)c3)C2=O)cc1.
What is the InChIKey of N-[4-[(Z)-[3-[(3-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]acetamide?
The InChIKey is YQJKHUMZXTUXJW-YVLHZVERSA-N. The full InChI is InChI=1S/C19H15BrN2O3S/c1-12(23)21-16-7-5-13(6-8-16)10-17-18(24)22(19(25)26-17)11-14-3-2-4-15(20)9-14/h2-10H,11H2,1H3,(H,21,23)/b17-10-.
What are the key properties of N-[4-[(Z)-[3-[(3-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]acetamide?
N-[4-[(Z)-[3-[(3-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]acetamide has a molecular weight of 431.31 g/mol, XLogP of 4.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(Z)-[3-[(3-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]acetamide is sourced from PubChem (CID 126182477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).