3-[(3-bromophenyl)methyl]-5-(pyridin-3-ylmethylidene)-1,3-thiazolidine-2,4-dione

C16H11BrN2O2S — CID 73462930

IUPAC3-[(3-bromophenyl)methyl]-5-(pyridin-3-ylmethylidene)-1,3-thiazolidine-2,4-dione
SMILESO=C1SC(=Cc2cccnc2)C(=O)N1Cc1cccc(Br)c1
InChIInChI=1S/C16H11BrN2O2S/c17-13-5-1-3-12(7-13)10-19-15(20)14(22-16(19)21)8-11-4-2-6-18-9-11/h1-9H,10H2
InChIKeyXQGZPFBZVBZEQU-UHFFFAOYSA-N
MW375.25 g/mol
LogP4.08
Rot. Bonds3

About 3-[(3-bromophenyl)methyl]-5-(pyridin-3-ylmethylidene)-1,3-thiazolidine-2,4-dione

3-[(3-bromophenyl)methyl]-5-(pyridin-3-ylmethylidene)-1,3-thiazolidine-2,4-dione (PubChem CID 73462930) has the molecular formula C16H11BrN2O2S and a molecular weight of 375.25 g/mol. Its IUPAC name is 3-[(3-bromophenyl)methyl]-5-(pyridin-3-ylmethylidene)-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name3-[(3-bromophenyl)methyl]-5-(pyridin-3-ylmethylidene)-1,3-thiazolidine-2,4-dione
PubChem CID73462930
Molecular FormulaC16H11BrN2O2S
Molecular Weight375.25 g/mol
Exact Mass373.97
IUPAC Name3-[(3-bromophenyl)methyl]-5-(pyridin-3-ylmethylidene)-1,3-thiazolidine-2,4-dione
SMILESO=C1SC(=Cc2cccnc2)C(=O)N1Cc1cccc(Br)c1
InChIInChI=1S/C16H11BrN2O2S/c17-13-5-1-3-12(7-13)10-19-15(20)14(22-16(19)21)8-11-4-2-6-18-9-11/h1-9H,10H2
InChIKeyXQGZPFBZVBZEQU-UHFFFAOYSA-N
XLogP4.08
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.25
LogP ≤ 54.08
H-Bond Donors ≤ 50
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-[(3-bromophenyl)methyl]-5-[(3-chlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126158947
(5Z)-3-ethyl-5-(pyridin-3-ylmethylidene)-1,3-thiazolidine-2,4-dione
CID 18838800
(5E)-3-[(3-bromophenyl)methyl]-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione
CID 126172216
N-[4-[(Z)-[3-[(3-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]acetamide
CID 126182477
(5Z)-5-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-3-[(3-bromophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 126365843
(5Z)-3-[(3-bromophenyl)methyl]-5-[(4-chloro-3-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126175274
(5E)-3-(2-aminoethyl)-5-[(3-bromophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2414261
3-[(3-bromophenyl)methyl]-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 5185245
(5E)-5-[(3-bromophenyl)methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione
CID 126217174
3-[2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]propanoic acid
CID 5138717
5-benzylidene-3-[(4-bromophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 2901200
(5E)-3-[(4-bromophenyl)methyl]-5-[(3-fluorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 124666759

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromophenyl)methyl]-5-(pyridin-3-ylmethylidene)-1,3-thiazolidine-2,4-dione?
The IUPAC name of 3-[(3-bromophenyl)methyl]-5-(pyridin-3-ylmethylidene)-1,3-thiazolidine-2,4-dione (CID 73462930) is 3-[(3-bromophenyl)methyl]-5-(pyridin-3-ylmethylidene)-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 3-[(3-bromophenyl)methyl]-5-(pyridin-3-ylmethylidene)-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 3-[(3-bromophenyl)methyl]-5-(pyridin-3-ylmethylidene)-1,3-thiazolidine-2,4-dione is O=C1SC(=Cc2cccnc2)C(=O)N1Cc1cccc(Br)c1.
What is the InChIKey of 3-[(3-bromophenyl)methyl]-5-(pyridin-3-ylmethylidene)-1,3-thiazolidine-2,4-dione?
The InChIKey is XQGZPFBZVBZEQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrN2O2S/c17-13-5-1-3-12(7-13)10-19-15(20)14(22-16(19)21)8-11-4-2-6-18-9-11/h1-9H,10H2.
What are the key properties of 3-[(3-bromophenyl)methyl]-5-(pyridin-3-ylmethylidene)-1,3-thiazolidine-2,4-dione?
3-[(3-bromophenyl)methyl]-5-(pyridin-3-ylmethylidene)-1,3-thiazolidine-2,4-dione has a molecular weight of 375.25 g/mol, XLogP of 4.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromophenyl)methyl]-5-(pyridin-3-ylmethylidene)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 73462930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).