(5Z)-5-[2-[5-(4-bromophenyl)-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]-2-oxoethylidene]-1,3-thiazolidine-2,4-dione

C22H19BrN4O3S — CID 66488418

IUPAC(5Z)-5-[2-[5-(4-bromophenyl)-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]-2-oxoethylidene]-1,3-thiazolidine-2,4-dione
SMILESCN(C)c1ccc(C2CC(c3ccc(Br)cc3)=NN2C(=O)/C=C2\SC(=O)NC2=O)cc1
InChIInChI=1S/C22H19BrN4O3S/c1-26(2)16-9-5-14(6-10-16)18-11-17(13-3-7-15(23)8-4-13)25-27(18)20(28)12-19-21(29)24-22(30)31-19/h3-10,12,18H,11H2,1-2H3,(H,24,29,30)/b19-12-
InChIKeyMXGJVUYMRSVKMH-UNOMPAQXSA-N
MW499.39 g/mol
LogP4.06
Rot. Bonds4

About (5Z)-5-[2-[5-(4-bromophenyl)-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]-2-oxoethylidene]-1,3-thiazolidine-2,4-dione

(5Z)-5-[2-[5-(4-bromophenyl)-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]-2-oxoethylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 66488418) has the molecular formula C22H19BrN4O3S and a molecular weight of 499.39 g/mol. Its IUPAC name is (5Z)-5-[2-[5-(4-bromophenyl)-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]-2-oxoethylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[2-[5-(4-bromophenyl)-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]-2-oxoethylidene]-1,3-thiazolidine-2,4-dione
PubChem CID66488418
Molecular FormulaC22H19BrN4O3S
Molecular Weight499.39 g/mol
Exact Mass498.04
IUPAC Name(5Z)-5-[2-[5-(4-bromophenyl)-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]-2-oxoethylidene]-1,3-thiazolidine-2,4-dione
SMILESCN(C)c1ccc(C2CC(c3ccc(Br)cc3)=NN2C(=O)/C=C2\SC(=O)NC2=O)cc1
InChIInChI=1S/C22H19BrN4O3S/c1-26(2)16-9-5-14(6-10-16)18-11-17(13-3-7-15(23)8-4-13)25-27(18)20(28)12-19-21(29)24-22(30)31-19/h3-10,12,18H,11H2,1-2H3,(H,24,29,30)/b19-12-
InChIKeyMXGJVUYMRSVKMH-UNOMPAQXSA-N
XLogP4.06
TPSA82.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.39
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze (5Z)-5-[2-[5-(4-bromophenyl)-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]-2-oxoethylidene]-1,3-thiazolidine-2,4-dione with MolForge

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Related Compounds

(5Z)-5-[2-[3-[4-(dimethylamino)phenyl]-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethylidene]-1,3-thiazolidine-2,4-dione
CID 66488371
(5Z)-5-[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethylidene]-1,3-thiazolidine-2,4-dione
CID 66488166
1-[5-(4-bromophenyl)-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]-3-phenylprop-2-en-1-one
CID 3738757
(5Z)-5-[2-[3-(3,4-dimethoxyphenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethylidene]-1,3-thiazolidine-2,4-dione
CID 66488573
(5Z)-5-[2-[5-(3-bromophenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethylidene]-1,3-thiazolidine-2,4-dione
CID 66488536
(2-bromophenyl)-[(3R)-5-(4-bromophenyl)-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]methanone
CID 98144329
4-[5-(4-bromophenyl)-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoate
CID 78429729
1-[(3S)-3-[4-(dimethylamino)phenyl]-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 879557
1-[3-(4-bromophenyl)-5-(4-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 2878901
1-[5-[4-[(2,5-dibromophenyl)sulfonylmethyl]phenyl]-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]ethanone
CID 159791207
(5Z)-5-[2-[5-(2-chlorophenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethylidene]-1,3-thiazolidine-2,4-dione
CID 66488816
[3,5-bis(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone
CID 3098588

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[2-[5-(4-bromophenyl)-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]-2-oxoethylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[2-[5-(4-bromophenyl)-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]-2-oxoethylidene]-1,3-thiazolidine-2,4-dione (CID 66488418) is (5Z)-5-[2-[5-(4-bromophenyl)-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]-2-oxoethylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[2-[5-(4-bromophenyl)-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]-2-oxoethylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[2-[5-(4-bromophenyl)-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]-2-oxoethylidene]-1,3-thiazolidine-2,4-dione is CN(C)c1ccc(C2CC(c3ccc(Br)cc3)=NN2C(=O)/C=C2\SC(=O)NC2=O)cc1.
What is the InChIKey of (5Z)-5-[2-[5-(4-bromophenyl)-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]-2-oxoethylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is MXGJVUYMRSVKMH-UNOMPAQXSA-N. The full InChI is InChI=1S/C22H19BrN4O3S/c1-26(2)16-9-5-14(6-10-16)18-11-17(13-3-7-15(23)8-4-13)25-27(18)20(28)12-19-21(29)24-22(30)31-19/h3-10,12,18H,11H2,1-2H3,(H,24,29,30)/b19-12-.
What are the key properties of (5Z)-5-[2-[5-(4-bromophenyl)-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]-2-oxoethylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[2-[5-(4-bromophenyl)-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]-2-oxoethylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 499.39 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[2-[5-(4-bromophenyl)-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]-2-oxoethylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 66488418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).