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

C21H17N3O4S — CID 66488166

IUPAC(5Z)-5-[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethylidene]-1,3-thiazolidine-2,4-dione
SMILESCOc1ccc(C2CC(c3ccccc3)=NN2C(=O)/C=C2\SC(=O)NC2=O)cc1
InChIInChI=1S/C21H17N3O4S/c1-28-15-9-7-14(8-10-15)17-11-16(13-5-3-2-4-6-13)23-24(17)19(25)12-18-20(26)22-21(27)29-18/h2-10,12,17H,11H2,1H3,(H,22,26,27)/b18-12-
InChIKeyMYMHBJICEBKHOV-PDGQHHTCSA-N
MW407.45 g/mol
LogP3.24
Rot. Bonds4

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

(5Z)-5-[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 66488166) has the molecular formula C21H17N3O4S and a molecular weight of 407.45 g/mol. Its IUPAC name is (5Z)-5-[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethylidene]-1,3-thiazolidine-2,4-dione
PubChem CID66488166
Molecular FormulaC21H17N3O4S
Molecular Weight407.45 g/mol
Exact Mass407.09
IUPAC Name(5Z)-5-[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethylidene]-1,3-thiazolidine-2,4-dione
SMILESCOc1ccc(C2CC(c3ccccc3)=NN2C(=O)/C=C2\SC(=O)NC2=O)cc1
InChIInChI=1S/C21H17N3O4S/c1-28-15-9-7-14(8-10-15)17-11-16(13-5-3-2-4-6-13)23-24(17)19(25)12-18-20(26)22-21(27)29-18/h2-10,12,17H,11H2,1H3,(H,22,26,27)/b18-12-
InChIKeyMYMHBJICEBKHOV-PDGQHHTCSA-N
XLogP3.24
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[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-[5-(4-bromophenyl)-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]-2-oxoethylidene]-1,3-thiazolidine-2,4-dione
CID 66488418
(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
1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one
CID 2960227
(E)-1-[(3R)-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-3-phenylprop-2-en-1-one
CID 7390968
4-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 1118091
1-[2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]pyrrolidine-2,5-dione
CID 7819835
(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide
CID 7357012
1-[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3-methylpyridin-2-one
CID 56509235
[3-(4-bromophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-(4-methoxyphenyl)methanone
CID 71198157
3-[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 66488162
[3-(4-methoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone
CID 3753761

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethylidene]-1,3-thiazolidine-2,4-dione (CID 66488166) is (5Z)-5-[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethylidene]-1,3-thiazolidine-2,4-dione is COc1ccc(C2CC(c3ccccc3)=NN2C(=O)/C=C2\SC(=O)NC2=O)cc1.
What is the InChIKey of (5Z)-5-[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is MYMHBJICEBKHOV-PDGQHHTCSA-N. The full InChI is InChI=1S/C21H17N3O4S/c1-28-15-9-7-14(8-10-15)17-11-16(13-5-3-2-4-6-13)23-24(17)19(25)12-18-20(26)22-21(27)29-18/h2-10,12,17H,11H2,1H3,(H,22,26,27)/b18-12-.
What are the key properties of (5Z)-5-[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 407.45 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 66488166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).