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

C19H15BrN2O3S — CID 18773378

IUPACN-[4-[(E)-[3-[(4-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(/C=C2/SC(=O)N(Cc3ccc(Br)cc3)C2=O)cc1
InChIInChI=1S/C19H15BrN2O3S/c1-12(23)21-16-8-4-13(5-9-16)10-17-18(24)22(19(25)26-17)11-14-2-6-15(20)7-3-14/h2-10H,11H2,1H3,(H,21,23)/b17-10+
InChIKeyIWCJUWHMKQRUET-LICLKQGHSA-N
MW431.31 g/mol
LogP4.64
Rot. Bonds4

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

N-[4-[(E)-[3-[(4-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]acetamide (PubChem CID 18773378) has the molecular formula C19H15BrN2O3S and a molecular weight of 431.31 g/mol. Its IUPAC name is N-[4-[(E)-[3-[(4-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[(E)-[3-[(4-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]acetamide
PubChem CID18773378
Molecular FormulaC19H15BrN2O3S
Molecular Weight431.31 g/mol
Exact Mass430.00
IUPAC NameN-[4-[(E)-[3-[(4-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(/C=C2/SC(=O)N(Cc3ccc(Br)cc3)C2=O)cc1
InChIInChI=1S/C19H15BrN2O3S/c1-12(23)21-16-8-4-13(5-9-16)10-17-18(24)22(19(25)26-17)11-14-2-6-15(20)7-3-14/h2-10H,11H2,1H3,(H,21,23)/b17-10+
InChIKeyIWCJUWHMKQRUET-LICLKQGHSA-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-[(Z)-[3-[(3-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]acetamide
CID 126182477
N-[4-[(Z)-[3-[(3,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]acetamide
CID 6108915
N-(4-bromophenyl)-2-[(5Z)-5-[(4-ethylphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126357177
5-benzylidene-3-[(4-bromophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 2901200
2-[(5Z)-5-[(4-bromophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)acetamide
CID 16632113
2-[(5Z)-5-[(4-acetamidophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-bromophenyl)acetamide
CID 126350347
(5E)-5-[(4-bromophenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 6346719
2-[(5Z)-5-[(4-acetamidophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3,5-dimethylphenyl)acetamide
CID 126365699
3-[(4-bromophenyl)methyl]-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 4591456
N-(4-bromophenyl)-2-[(5Z)-5-[[4-(4-chlorophenyl)sulfanylphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126084816
3-[(4-bromophenyl)methyl]-5-[(3-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 5067940
(5Z)-3-[(4-bromophenyl)methyl]-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 6017760

Frequently Asked Questions

What is the IUPAC name of N-[4-[(E)-[3-[(4-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]acetamide?
The IUPAC name of N-[4-[(E)-[3-[(4-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]acetamide (CID 18773378) is N-[4-[(E)-[3-[(4-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[(E)-[3-[(4-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]acetamide?
The canonical SMILES for N-[4-[(E)-[3-[(4-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]acetamide is CC(=O)Nc1ccc(/C=C2/SC(=O)N(Cc3ccc(Br)cc3)C2=O)cc1.
What is the InChIKey of N-[4-[(E)-[3-[(4-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]acetamide?
The InChIKey is IWCJUWHMKQRUET-LICLKQGHSA-N. The full InChI is InChI=1S/C19H15BrN2O3S/c1-12(23)21-16-8-4-13(5-9-16)10-17-18(24)22(19(25)26-17)11-14-2-6-15(20)7-3-14/h2-10H,11H2,1H3,(H,21,23)/b17-10+.
What are the key properties of N-[4-[(E)-[3-[(4-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]acetamide?
N-[4-[(E)-[3-[(4-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-[(E)-[3-[(4-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]acetamide is sourced from PubChem (CID 18773378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).