3-[(4-bromo-2-methylanilino)methyl]-5-cinnamylidene-1,3-thiazolidine-2,4-dione

C20H17BrN2O2S — CID 4691087

IUPAC3-[(4-bromo-2-methylanilino)methyl]-5-cinnamylidene-1,3-thiazolidine-2,4-dione
SMILESCc1cc(Br)ccc1NCN1C(=O)SC(=CC=Cc2ccccc2)C1=O
InChIInChI=1S/C20H17BrN2O2S/c1-14-12-16(21)10-11-17(14)22-13-23-19(24)18(26-20(23)25)9-5-8-15-6-3-2-4-7-15/h2-12,22H,13H2,1H3
InChIKeyLTZJRFUZALMWKK-UHFFFAOYSA-N
MW429.34 g/mol
LogP5.42
Rot. Bonds5

About 3-[(4-bromo-2-methylanilino)methyl]-5-cinnamylidene-1,3-thiazolidine-2,4-dione

3-[(4-bromo-2-methylanilino)methyl]-5-cinnamylidene-1,3-thiazolidine-2,4-dione (PubChem CID 4691087) has the molecular formula C20H17BrN2O2S and a molecular weight of 429.34 g/mol. Its IUPAC name is 3-[(4-bromo-2-methylanilino)methyl]-5-cinnamylidene-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name3-[(4-bromo-2-methylanilino)methyl]-5-cinnamylidene-1,3-thiazolidine-2,4-dione
PubChem CID4691087
Molecular FormulaC20H17BrN2O2S
Molecular Weight429.34 g/mol
Exact Mass428.02
IUPAC Name3-[(4-bromo-2-methylanilino)methyl]-5-cinnamylidene-1,3-thiazolidine-2,4-dione
SMILESCc1cc(Br)ccc1NCN1C(=O)SC(=CC=Cc2ccccc2)C1=O
InChIInChI=1S/C20H17BrN2O2S/c1-14-12-16(21)10-11-17(14)22-13-23-19(24)18(26-20(23)25)9-5-8-15-6-3-2-4-7-15/h2-12,22H,13H2,1H3
InChIKeyLTZJRFUZALMWKK-UHFFFAOYSA-N
XLogP5.42
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.34
LogP ≤ 55.42
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

(5E)-3-(anilinomethyl)-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidine-2,4-dione
CID 2252109
(5E)-3-[2-(4-bromophenyl)-2-oxoethyl]-5-[(Z)-3-phenylprop-2-enylidene]-1,3-thiazolidine-2,4-dione
CID 126231935
2-[(5Z)-2,4-dioxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]acetic acid
CID 1335217
N-(3,5-dimethylphenyl)-2-[(5E)-2,4-dioxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]acetamide
CID 126339420
N-(3,4-dimethylphenyl)-2-[(5E)-2,4-dioxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]acetamide
CID 126162672
N-(5-chloro-2-methylphenyl)-2-[(5E)-2,4-dioxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]acetamide
CID 126358040
5-[(3-bromophenyl)methylidene]-3-[(2,3-dimethylanilino)methyl]-1,3-thiazolidine-2,4-dione
CID 5051018
(5E)-5-[(3-bromophenyl)methylidene]-3-[(2,5-dimethylanilino)methyl]-1,3-thiazolidine-2,4-dione
CID 2255129
3-ethyl-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1350634
(5E)-3-benzyl-5-[(E)-3-(4-bromophenyl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2299082
5-[[4-(dimethylamino)phenyl]methylidene]-3-[(2-methylanilino)methyl]-1,3-thiazolidine-2,4-dione
CID 600857
2-[(5Z)-2,4-dioxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]-N-(1,2,4-triazol-4-yl)acetamide
CID 1383559

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-2-methylanilino)methyl]-5-cinnamylidene-1,3-thiazolidine-2,4-dione?
The IUPAC name of 3-[(4-bromo-2-methylanilino)methyl]-5-cinnamylidene-1,3-thiazolidine-2,4-dione (CID 4691087) is 3-[(4-bromo-2-methylanilino)methyl]-5-cinnamylidene-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 3-[(4-bromo-2-methylanilino)methyl]-5-cinnamylidene-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 3-[(4-bromo-2-methylanilino)methyl]-5-cinnamylidene-1,3-thiazolidine-2,4-dione is Cc1cc(Br)ccc1NCN1C(=O)SC(=CC=Cc2ccccc2)C1=O.
What is the InChIKey of 3-[(4-bromo-2-methylanilino)methyl]-5-cinnamylidene-1,3-thiazolidine-2,4-dione?
The InChIKey is LTZJRFUZALMWKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN2O2S/c1-14-12-16(21)10-11-17(14)22-13-23-19(24)18(26-20(23)25)9-5-8-15-6-3-2-4-7-15/h2-12,22H,13H2,1H3.
What are the key properties of 3-[(4-bromo-2-methylanilino)methyl]-5-cinnamylidene-1,3-thiazolidine-2,4-dione?
3-[(4-bromo-2-methylanilino)methyl]-5-cinnamylidene-1,3-thiazolidine-2,4-dione has a molecular weight of 429.34 g/mol, XLogP of 5.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-2-methylanilino)methyl]-5-cinnamylidene-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 4691087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).