(5Z)-5-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-3-[(3-bromophenyl)methyl]-1,3-thiazolidine-2,4-dione

C19H16Br2N2O2S — CID 126365843

IUPAC(5Z)-5-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-3-[(3-bromophenyl)methyl]-1,3-thiazolidine-2,4-dione
SMILESCN(C)c1ccc(/C=C2\SC(=O)N(Cc3cccc(Br)c3)C2=O)cc1Br
InChIInChI=1S/C19H16Br2N2O2S/c1-22(2)16-7-6-12(9-15(16)21)10-17-18(24)23(19(25)26-17)11-13-4-3-5-14(20)8-13/h3-10H,11H2,1-2H3/b17-10-
InChIKeyQKDOUJLXPBUKKA-YVLHZVERSA-N
MW496.22 g/mol
LogP5.51
Rot. Bonds4

About (5Z)-5-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-3-[(3-bromophenyl)methyl]-1,3-thiazolidine-2,4-dione

(5Z)-5-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-3-[(3-bromophenyl)methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 126365843) has the molecular formula C19H16Br2N2O2S and a molecular weight of 496.22 g/mol. Its IUPAC name is (5Z)-5-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-3-[(3-bromophenyl)methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-3-[(3-bromophenyl)methyl]-1,3-thiazolidine-2,4-dione
PubChem CID126365843
Molecular FormulaC19H16Br2N2O2S
Molecular Weight496.22 g/mol
Exact Mass493.93
IUPAC Name(5Z)-5-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-3-[(3-bromophenyl)methyl]-1,3-thiazolidine-2,4-dione
SMILESCN(C)c1ccc(/C=C2\SC(=O)N(Cc3cccc(Br)c3)C2=O)cc1Br
InChIInChI=1S/C19H16Br2N2O2S/c1-22(2)16-7-6-12(9-15(16)21)10-17-18(24)23(19(25)26-17)11-13-4-3-5-14(20)8-13/h3-10H,11H2,1-2H3/b17-10-
InChIKeyQKDOUJLXPBUKKA-YVLHZVERSA-N
XLogP5.51
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.22
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'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
(5E)-5-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-[(3-bromophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 126170999
N-[4-[(Z)-[3-[(3-bromophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]acetamide
CID 126182477
3-[(3-bromophenyl)methyl]-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 5185245
3-[(3-bromophenyl)methyl]-5-(pyridin-3-ylmethylidene)-1,3-thiazolidine-2,4-dione
CID 73462930
(5Z)-3-[(3-bromophenyl)methyl]-5-[(4-chloro-3-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126175274
(5E)-5-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-3-[(3-bromophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 126175686
(5Z)-3-[(3-bromophenyl)methyl]-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126366750
(5E)-3-[(3-bromophenyl)methyl]-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione
CID 126172216
(5Z)-3-[(3-bromophenyl)methyl]-5-[(4-butoxy-3-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126159573
(5Z)-5-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione
CID 126279611
2-[(5Z)-5-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-naphthalen-1-ylacetamide
CID 126280001

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-3-[(3-bromophenyl)methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-3-[(3-bromophenyl)methyl]-1,3-thiazolidine-2,4-dione (CID 126365843) is (5Z)-5-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-3-[(3-bromophenyl)methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-3-[(3-bromophenyl)methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-3-[(3-bromophenyl)methyl]-1,3-thiazolidine-2,4-dione is CN(C)c1ccc(/C=C2\SC(=O)N(Cc3cccc(Br)c3)C2=O)cc1Br.
What is the InChIKey of (5Z)-5-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-3-[(3-bromophenyl)methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is QKDOUJLXPBUKKA-YVLHZVERSA-N. The full InChI is InChI=1S/C19H16Br2N2O2S/c1-22(2)16-7-6-12(9-15(16)21)10-17-18(24)23(19(25)26-17)11-13-4-3-5-14(20)8-13/h3-10H,11H2,1-2H3/b17-10-.
What are the key properties of (5Z)-5-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-3-[(3-bromophenyl)methyl]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-3-[(3-bromophenyl)methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 496.22 g/mol, XLogP of 5.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-3-[(3-bromophenyl)methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126365843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).