(5Z)-5-[[2-(3-amino-4-methylpiperidin-1-yl)-3-chlorophenyl]methylidene]-1,3-thiazolidine-2,4-dione

C16H18ClN3O2S — CID 44609484

IUPAC(5Z)-5-[[2-(3-amino-4-methylpiperidin-1-yl)-3-chlorophenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCC1CCN(c2c(Cl)cccc2/C=C2\SC(=O)NC2=O)CC1N
InChIInChI=1S/C16H18ClN3O2S/c1-9-5-6-20(8-12(9)18)14-10(3-2-4-11(14)17)7-13-15(21)19-16(22)23-13/h2-4,7,9,12H,5-6,8,18H2,1H3,(H,19,21,22)/b13-7-
InChIKeyHVMFXMXOKHYZGH-QPEQYQDCSA-N
MW351.86 g/mol
LogP2.84
Rot. Bonds2

About (5Z)-5-[[2-(3-amino-4-methylpiperidin-1-yl)-3-chlorophenyl]methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-5-[[2-(3-amino-4-methylpiperidin-1-yl)-3-chlorophenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 44609484) has the molecular formula C16H18ClN3O2S and a molecular weight of 351.86 g/mol. Its IUPAC name is (5Z)-5-[[2-(3-amino-4-methylpiperidin-1-yl)-3-chlorophenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[2-(3-amino-4-methylpiperidin-1-yl)-3-chlorophenyl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID44609484
Molecular FormulaC16H18ClN3O2S
Molecular Weight351.86 g/mol
Exact Mass351.08
IUPAC Name(5Z)-5-[[2-(3-amino-4-methylpiperidin-1-yl)-3-chlorophenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCC1CCN(c2c(Cl)cccc2/C=C2\SC(=O)NC2=O)CC1N
InChIInChI=1S/C16H18ClN3O2S/c1-9-5-6-20(8-12(9)18)14-10(3-2-4-11(14)17)7-13-15(21)19-16(22)23-13/h2-4,7,9,12H,5-6,8,18H2,1H3,(H,19,21,22)/b13-7-
InChIKeyHVMFXMXOKHYZGH-QPEQYQDCSA-N
XLogP2.84
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.86
LogP ≤ 52.84
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[2-(3-amino-4-methylpiperidin-1-yl)-3-chlorophenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[[2-(3-amino-4-methylpiperidin-1-yl)-3-chlorophenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 44609484) is (5Z)-5-[[2-(3-amino-4-methylpiperidin-1-yl)-3-chlorophenyl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[[2-(3-amino-4-methylpiperidin-1-yl)-3-chlorophenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[2-(3-amino-4-methylpiperidin-1-yl)-3-chlorophenyl]methylidene]-1,3-thiazolidine-2,4-dione is CC1CCN(c2c(Cl)cccc2/C=C2\SC(=O)NC2=O)CC1N.
What is the InChIKey of (5Z)-5-[[2-(3-amino-4-methylpiperidin-1-yl)-3-chlorophenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is HVMFXMXOKHYZGH-QPEQYQDCSA-N. The full InChI is InChI=1S/C16H18ClN3O2S/c1-9-5-6-20(8-12(9)18)14-10(3-2-4-11(14)17)7-13-15(21)19-16(22)23-13/h2-4,7,9,12H,5-6,8,18H2,1H3,(H,19,21,22)/b13-7-.
What are the key properties of (5Z)-5-[[2-(3-amino-4-methylpiperidin-1-yl)-3-chlorophenyl]methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[2-(3-amino-4-methylpiperidin-1-yl)-3-chlorophenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 351.86 g/mol, XLogP of 2.84, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[2-(3-amino-4-methylpiperidin-1-yl)-3-chlorophenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 44609484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).