(5E)-5-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione

C14H9BrN2O2S — CID 6516566

IUPAC(5E)-5-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)/C(=C\c2cccn2-c2cccc(Br)c2)S1
InChIInChI=1S/C14H9BrN2O2S/c15-9-3-1-4-10(7-9)17-6-2-5-11(17)8-12-13(18)16-14(19)20-12/h1-8H,(H,16,18,19)/b12-8+
InChIKeyMKPKFXCLDJQNOP-XYOKQWHBSA-N
MW349.21 g/mol
LogP3.56
Rot. Bonds2

About (5E)-5-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione

(5E)-5-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 6516566) has the molecular formula C14H9BrN2O2S and a molecular weight of 349.21 g/mol. Its IUPAC name is (5E)-5-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID6516566
Molecular FormulaC14H9BrN2O2S
Molecular Weight349.21 g/mol
Exact Mass347.96
IUPAC Name(5E)-5-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)/C(=C\c2cccn2-c2cccc(Br)c2)S1
InChIInChI=1S/C14H9BrN2O2S/c15-9-3-1-4-10(7-9)17-6-2-5-11(17)8-12-13(18)16-14(19)20-12/h1-8H,(H,16,18,19)/b12-8+
InChIKeyMKPKFXCLDJQNOP-XYOKQWHBSA-N
XLogP3.56
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.21
LogP ≤ 53.56
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

(5Z)-5-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-2-(4-ethylphenyl)imino-1,3-thiazolidin-4-one
CID 137047389
5-[[1-(4-iodophenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 2901129
5-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126019330
(5E)-5-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-2-(3-chloro-2-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137129194
(5E)-5-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-3-(cyclohexylmethyl)-1,3-thiazolidine-2,4-dione
CID 126154923
5-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-3-cyclohexyl-2-cyclohexylimino-1,3-thiazolidin-4-one
CID 3849315
(5E)-5-[(1-naphthalen-2-ylpyrrol-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 21374488
(5E)-5-[[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126022054
(5Z)-5-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-3-(2-phenylethyl)-2-phenylimino-1,3-thiazolidin-4-one
CID 126023948
5-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2902036
(5Z)-5-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1342290
(5E)-5-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-1-(3,4-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126025409

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 6516566) is (5E)-5-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)/C(=C\c2cccn2-c2cccc(Br)c2)S1.
What is the InChIKey of (5E)-5-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is MKPKFXCLDJQNOP-XYOKQWHBSA-N. The full InChI is InChI=1S/C14H9BrN2O2S/c15-9-3-1-4-10(7-9)17-6-2-5-11(17)8-12-13(18)16-14(19)20-12/h1-8H,(H,16,18,19)/b12-8+.
What are the key properties of (5E)-5-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione?
(5E)-5-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 349.21 g/mol, XLogP of 3.56, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 6516566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).