(5Z)-5-[(4-methylphenyl)methylidene]-3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-1,3-thiazolidine-2,4-dione

C19H23N3O3S — CID 1382685

IUPAC(5Z)-5-[(4-methylphenyl)methylidene]-3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-1,3-thiazolidine-2,4-dione
SMILESCc1ccc(/C=C2\SC(=O)N(CCC(=O)N3CCN(C)CC3)C2=O)cc1
InChIInChI=1S/C19H23N3O3S/c1-14-3-5-15(6-4-14)13-16-18(24)22(19(25)26-16)8-7-17(23)21-11-9-20(2)10-12-21/h3-6,13H,7-12H2,1-2H3/b16-13-
InChIKeyNZPSZCCNDVIEJE-SSZFMOIBSA-N
MW373.48 g/mol
LogP2.20
Rot. Bonds4

About (5Z)-5-[(4-methylphenyl)methylidene]-3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-1,3-thiazolidine-2,4-dione

(5Z)-5-[(4-methylphenyl)methylidene]-3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-1,3-thiazolidine-2,4-dione (PubChem CID 1382685) has the molecular formula C19H23N3O3S and a molecular weight of 373.48 g/mol. Its IUPAC name is (5Z)-5-[(4-methylphenyl)methylidene]-3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[(4-methylphenyl)methylidene]-3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-1,3-thiazolidine-2,4-dione
PubChem CID1382685
Molecular FormulaC19H23N3O3S
Molecular Weight373.48 g/mol
Exact Mass373.15
IUPAC Name(5Z)-5-[(4-methylphenyl)methylidene]-3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-1,3-thiazolidine-2,4-dione
SMILESCc1ccc(/C=C2\SC(=O)N(CCC(=O)N3CCN(C)CC3)C2=O)cc1
InChIInChI=1S/C19H23N3O3S/c1-14-3-5-15(6-4-14)13-16-18(24)22(19(25)26-16)8-7-17(23)21-11-9-20(2)10-12-21/h3-6,13H,7-12H2,1-2H3/b16-13-
InChIKeyNZPSZCCNDVIEJE-SSZFMOIBSA-N
XLogP2.20
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.48
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

(E)-5-(4-methylbenzylidene)-3-(3-morpholino-3-oxopropyl)-2-thioxothiazolidin-4-one
CID 1365121
(5E)-5-[(2-fluorophenyl)methylidene]-3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6202157
(5E)-5-[(4-fluorophenyl)methylidene]-3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1560286
(5Z)-5-(4-ethylbenzylidene)-3-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]-2-thioxo-1,3-thiazolidin-4-one
CID 1335058
5-Benzylidene-3-(3-morpholin-4-yl-3-oxo-propyl)-2-thioxo-thiazolidin-4-one
CID 1382737
(Z)-5-(4-methylbenzylidene)-3-(3-oxo-3-(piperidin-1-yl)propyl)-2-thioxothiazolidin-4-one
CID 1419152
5-(4-Chlorobenzylidene)-3-[3-(4-methyl-1-piperazinyl)-3-oxopropyl]-1,3-thiazolidine-2,4-dione
CID 1554520
5-[(4-Methylphenyl)methylene]-3-[3-(4-methylpiperazinyl)-3-oxopropyl]-2-thioxo-1,3-thiazolidin-4-one
CID 1951245
(5Z)-5-[(2-chlorophenyl)methylidene]-3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1973748
5-Benzylidene-3-(3-oxo-3-piperidin-1-yl-propyl)-2-thioxo-thiazolidin-4-one
CID 5762777
5-(3-Bromo-benzylidene)-3-[3-(4-methyl-piperazin-1-yl)-3-oxo-propyl]-2-thioxo-thiazolidin-4-one
CID 5766838
(E)-5-(4-chlorobenzylidene)-3-(3-(4-methylpiperazin-1-yl)-3-oxopropyl)-2-thioxothiazolidin-4-one
CID 6381379

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(4-methylphenyl)methylidene]-3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[(4-methylphenyl)methylidene]-3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-1,3-thiazolidine-2,4-dione (CID 1382685) is (5Z)-5-[(4-methylphenyl)methylidene]-3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[(4-methylphenyl)methylidene]-3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[(4-methylphenyl)methylidene]-3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-1,3-thiazolidine-2,4-dione is Cc1ccc(/C=C2\SC(=O)N(CCC(=O)N3CCN(C)CC3)C2=O)cc1.
What is the InChIKey of (5Z)-5-[(4-methylphenyl)methylidene]-3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is NZPSZCCNDVIEJE-SSZFMOIBSA-N. The full InChI is InChI=1S/C19H23N3O3S/c1-14-3-5-15(6-4-14)13-16-18(24)22(19(25)26-16)8-7-17(23)21-11-9-20(2)10-12-21/h3-6,13H,7-12H2,1-2H3/b16-13-.
What are the key properties of (5Z)-5-[(4-methylphenyl)methylidene]-3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[(4-methylphenyl)methylidene]-3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 373.48 g/mol, XLogP of 2.20, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(4-methylphenyl)methylidene]-3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 1382685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).