(5E)-3-[(4-methylpiperazin-1-yl)methyl]-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione

C14H17N3O2S2 — CID 16648494

IUPAC(5E)-3-[(4-methylpiperazin-1-yl)methyl]-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione
SMILESCN1CCN(CN2C(=O)S/C(=C/c3cccs3)C2=O)CC1
InChIInChI=1S/C14H17N3O2S2/c1-15-4-6-16(7-5-15)10-17-13(18)12(21-14(17)19)9-11-3-2-8-20-11/h2-3,8-9H,4-7,10H2,1H3/b12-9+
InChIKeyIEXMOBBMOAJFDW-FMIVXFBMSA-N
MW323.44 g/mol
LogP1.99
Rot. Bonds3

About (5E)-3-[(4-methylpiperazin-1-yl)methyl]-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione

(5E)-3-[(4-methylpiperazin-1-yl)methyl]-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione (PubChem CID 16648494) has the molecular formula C14H17N3O2S2 and a molecular weight of 323.44 g/mol. Its IUPAC name is (5E)-3-[(4-methylpiperazin-1-yl)methyl]-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-3-[(4-methylpiperazin-1-yl)methyl]-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione
PubChem CID16648494
Molecular FormulaC14H17N3O2S2
Molecular Weight323.44 g/mol
Exact Mass323.08
IUPAC Name(5E)-3-[(4-methylpiperazin-1-yl)methyl]-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione
SMILESCN1CCN(CN2C(=O)S/C(=C/c3cccs3)C2=O)CC1
InChIInChI=1S/C14H17N3O2S2/c1-15-4-6-16(7-5-15)10-17-13(18)12(21-14(17)19)9-11-3-2-8-20-11/h2-3,8-9H,4-7,10H2,1H3/b12-9+
InChIKeyIEXMOBBMOAJFDW-FMIVXFBMSA-N
XLogP1.99
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 51.99
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

(E)-N-(4-methylpiperazine-1-carbothioyl)-3-thiophen-2-ylprop-2-enamide
CID 934100
(E)-2-(4-acetylpiperazin-1-yl)-5-(thiophen-2-ylmethylene)thiazol-4(5H)-one
CID 1586676
3-Ethyl-1-methyl-5-(2-thienylmethylene)-2-thioxo-4-imidazolidinone
CID 2181114
(E)-N-(4-ethylpiperazine-1-carbothioyl)-3-thiophen-2-ylprop-2-enamide
CID 2084095
N-[2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]acetamide
CID 2385929
(5Z)-1-ethyl-3-prop-2-enyl-2-sulfanylidene-5-[(E)-3-thiophen-2-ylprop-2-enylidene]-1,3-diazinane-4,6-dione
CID 145950157
2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N,N-diethylacetamide
CID 43004769
1-[(E)-3-thiophen-2-ylprop-2-enoyl]imidazolidin-2-one
CID 162648993
1-(2,2-dimethylpropanoyl)-3-[(E)-3-thiophen-2-ylprop-2-enoyl]imidazolidin-2-one
CID 162656203
1,4-Bis[3-(2-thienyl)acryloyl]piperazine
CID 1293323
(2E)-1-(4-ethylpiperazinyl)-3-(2-thienyl)prop-2-en-1-one
CID 2168109
(5E)-3-(2-aminoethyl)-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione
CID 2333482

Frequently Asked Questions

What is the IUPAC name of (5E)-3-[(4-methylpiperazin-1-yl)methyl]-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-3-[(4-methylpiperazin-1-yl)methyl]-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione (CID 16648494) is (5E)-3-[(4-methylpiperazin-1-yl)methyl]-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-3-[(4-methylpiperazin-1-yl)methyl]-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-3-[(4-methylpiperazin-1-yl)methyl]-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione is CN1CCN(CN2C(=O)S/C(=C/c3cccs3)C2=O)CC1.
What is the InChIKey of (5E)-3-[(4-methylpiperazin-1-yl)methyl]-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione?
The InChIKey is IEXMOBBMOAJFDW-FMIVXFBMSA-N. The full InChI is InChI=1S/C14H17N3O2S2/c1-15-4-6-16(7-5-15)10-17-13(18)12(21-14(17)19)9-11-3-2-8-20-11/h2-3,8-9H,4-7,10H2,1H3/b12-9+.
What are the key properties of (5E)-3-[(4-methylpiperazin-1-yl)methyl]-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione?
(5E)-3-[(4-methylpiperazin-1-yl)methyl]-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione has a molecular weight of 323.44 g/mol, XLogP of 1.99, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-[(4-methylpiperazin-1-yl)methyl]-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 16648494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).