5-[[1-(1-hydroxyethyl)piperazin-2-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C14H23N3O2S2 — CID 90935309

IUPAC5-[[1-(1-hydroxyethyl)piperazin-2-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCC(C)CN1C(=O)C(=CC2CNCCN2C(C)O)SC1=S
InChIInChI=1S/C14H23N3O2S2/c1-9(2)8-17-13(19)12(21-14(17)20)6-11-7-15-4-5-16(11)10(3)18/h6,9-11,15,18H,4-5,7-8H2,1-3H3
InChIKeyHAALHBYNAMDVLD-UHFFFAOYSA-N
MW329.49 g/mol
LogP1.00
Rot. Bonds4

About 5-[[1-(1-hydroxyethyl)piperazin-2-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one

5-[[1-(1-hydroxyethyl)piperazin-2-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 90935309) has the molecular formula C14H23N3O2S2 and a molecular weight of 329.49 g/mol. Its IUPAC name is 5-[[1-(1-hydroxyethyl)piperazin-2-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[[1-(1-hydroxyethyl)piperazin-2-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID90935309
Molecular FormulaC14H23N3O2S2
Molecular Weight329.49 g/mol
Exact Mass329.12
IUPAC Name5-[[1-(1-hydroxyethyl)piperazin-2-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCC(C)CN1C(=O)C(=CC2CNCCN2C(C)O)SC1=S
InChIInChI=1S/C14H23N3O2S2/c1-9(2)8-17-13(19)12(21-14(17)20)6-11-7-15-4-5-16(11)10(3)18/h6,9-11,15,18H,4-5,7-8H2,1-3H3
InChIKeyHAALHBYNAMDVLD-UHFFFAOYSA-N
XLogP1.00
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.49
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[1-(1-hydroxyethyl)piperazin-2-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 5-[[1-(1-hydroxyethyl)piperazin-2-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 90935309) is 5-[[1-(1-hydroxyethyl)piperazin-2-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[[1-(1-hydroxyethyl)piperazin-2-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[[1-(1-hydroxyethyl)piperazin-2-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one is CC(C)CN1C(=O)C(=CC2CNCCN2C(C)O)SC1=S.
What is the InChIKey of 5-[[1-(1-hydroxyethyl)piperazin-2-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is HAALHBYNAMDVLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O2S2/c1-9(2)8-17-13(19)12(21-14(17)20)6-11-7-15-4-5-16(11)10(3)18/h6,9-11,15,18H,4-5,7-8H2,1-3H3.
What are the key properties of 5-[[1-(1-hydroxyethyl)piperazin-2-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
5-[[1-(1-hydroxyethyl)piperazin-2-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 329.49 g/mol, XLogP of 1.00, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(1-hydroxyethyl)piperazin-2-yl]methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 90935309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).