(5Z)-5-[[3-[4-[2-(dimethylamino)ethyl]piperazine-1-carbonyl]phenyl]methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione

C26H29FN4O3S — CID 46074187

IUPAC(5Z)-5-[[3-[4-[2-(dimethylamino)ethyl]piperazine-1-carbonyl]phenyl]methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
SMILESCN(C)CCN1CCN(C(=O)c2cccc(/C=C3\SC(=O)N(Cc4ccc(F)cc4)C3=O)c2)CC1
InChIInChI=1S/C26H29FN4O3S/c1-28(2)10-11-29-12-14-30(15-13-29)24(32)21-5-3-4-20(16-21)17-23-25(33)31(26(34)35-23)18-19-6-8-22(27)9-7-19/h3-9,16-17H,10-15,18H2,1-2H3/b23-17-
InChIKeyVDORSTCSTCICLB-QJOMJCCJSA-N
MW496.61 g/mol
LogP3.38
Rot. Bonds7

About (5Z)-5-[[3-[4-[2-(dimethylamino)ethyl]piperazine-1-carbonyl]phenyl]methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione

(5Z)-5-[[3-[4-[2-(dimethylamino)ethyl]piperazine-1-carbonyl]phenyl]methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 46074187) has the molecular formula C26H29FN4O3S and a molecular weight of 496.61 g/mol. Its IUPAC name is (5Z)-5-[[3-[4-[2-(dimethylamino)ethyl]piperazine-1-carbonyl]phenyl]methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[3-[4-[2-(dimethylamino)ethyl]piperazine-1-carbonyl]phenyl]methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
PubChem CID46074187
Molecular FormulaC26H29FN4O3S
Molecular Weight496.61 g/mol
Exact Mass496.19
IUPAC Name(5Z)-5-[[3-[4-[2-(dimethylamino)ethyl]piperazine-1-carbonyl]phenyl]methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
SMILESCN(C)CCN1CCN(C(=O)c2cccc(/C=C3\SC(=O)N(Cc4ccc(F)cc4)C3=O)c2)CC1
InChIInChI=1S/C26H29FN4O3S/c1-28(2)10-11-29-12-14-30(15-13-29)24(32)21-5-3-4-20(16-21)17-23-25(33)31(26(34)35-23)18-19-6-8-22(27)9-7-19/h3-9,16-17H,10-15,18H2,1-2H3/b23-17-
InChIKeyVDORSTCSTCICLB-QJOMJCCJSA-N
XLogP3.38
TPSA64.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.61
LogP ≤ 53.38
H-Bond Donors ≤ 50
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

2-[4-[3-[(Z)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 46074179
5-[[3-[4-(3-chlorophenyl)piperazine-1-carbonyl]phenyl]methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 75140355
3-benzyl-5-[[3-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 75140376
3-[(3-chlorophenyl)methyl]-5-[[3-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 75140400
(5Z)-3-[(3-fluorophenyl)methyl]-5-[[3-(4-methylpiperidine-1-carbonyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 42871379
3-[(Z)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-N-methyl-N-propan-2-ylbenzamide
CID 46074021
3-[(2-fluorophenyl)methyl]-5-[[3-[4-(2-phenylethyl)piperazine-1-carbonyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 75140347
(5Z)-3-[(3-fluorophenyl)methyl]-5-[[3-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 46074242
ethyl 1-[3-[(Z)-[2,4-dioxo-3-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidin-5-ylidene]methyl]benzoyl]piperidine-4-carboxylate
CID 46074019
(5Z)-3-[(4-fluorophenyl)methyl]-5-[[4-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 42871396
ethyl 4-[3-[[3-[(2-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoyl]piperazine-1-carboxylate
CID 71955977
3-[(2,4-difluorophenyl)methyl]-5-[[3-[4-(1-phenylethyl)piperazine-1-carbonyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 75140426

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[3-[4-[2-(dimethylamino)ethyl]piperazine-1-carbonyl]phenyl]methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[[3-[4-[2-(dimethylamino)ethyl]piperazine-1-carbonyl]phenyl]methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione (CID 46074187) is (5Z)-5-[[3-[4-[2-(dimethylamino)ethyl]piperazine-1-carbonyl]phenyl]methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[[3-[4-[2-(dimethylamino)ethyl]piperazine-1-carbonyl]phenyl]methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[3-[4-[2-(dimethylamino)ethyl]piperazine-1-carbonyl]phenyl]methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione is CN(C)CCN1CCN(C(=O)c2cccc(/C=C3\SC(=O)N(Cc4ccc(F)cc4)C3=O)c2)CC1.
What is the InChIKey of (5Z)-5-[[3-[4-[2-(dimethylamino)ethyl]piperazine-1-carbonyl]phenyl]methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is VDORSTCSTCICLB-QJOMJCCJSA-N. The full InChI is InChI=1S/C26H29FN4O3S/c1-28(2)10-11-29-12-14-30(15-13-29)24(32)21-5-3-4-20(16-21)17-23-25(33)31(26(34)35-23)18-19-6-8-22(27)9-7-19/h3-9,16-17H,10-15,18H2,1-2H3/b23-17-.
What are the key properties of (5Z)-5-[[3-[4-[2-(dimethylamino)ethyl]piperazine-1-carbonyl]phenyl]methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[3-[4-[2-(dimethylamino)ethyl]piperazine-1-carbonyl]phenyl]methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 496.61 g/mol, XLogP of 3.38, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[3-[4-[2-(dimethylamino)ethyl]piperazine-1-carbonyl]phenyl]methylidene]-3-[(4-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 46074187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).