(5Z)-3-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one

C17H20N2O2S3 — CID 2068112

IUPAC(5Z)-3-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one
SMILESCC1CCN(C(=O)CCN2C(=O)/C(=C/c3cccs3)SC2=S)CC1
InChIInChI=1S/C17H20N2O2S3/c1-12-4-7-18(8-5-12)15(20)6-9-19-16(21)14(24-17(19)22)11-13-3-2-10-23-13/h2-3,10-12H,4-9H2,1H3/b14-11-
InChIKeyCKLSKBTYGOPXOY-KAMYIIQDSA-N
MW380.56 g/mol
LogP3.60
Rot. Bonds4

About (5Z)-3-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one

(5Z)-3-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one (PubChem CID 2068112) has the molecular formula C17H20N2O2S3 and a molecular weight of 380.56 g/mol. Its IUPAC name is (5Z)-3-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one
PubChem CID2068112
Molecular FormulaC17H20N2O2S3
Molecular Weight380.56 g/mol
Exact Mass380.07
IUPAC Name(5Z)-3-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one
SMILESCC1CCN(C(=O)CCN2C(=O)/C(=C/c3cccs3)SC2=S)CC1
InChIInChI=1S/C17H20N2O2S3/c1-12-4-7-18(8-5-12)15(20)6-9-19-16(21)14(24-17(19)22)11-13-3-2-10-23-13/h2-3,10-12H,4-9H2,1H3/b14-11-
InChIKeyCKLSKBTYGOPXOY-KAMYIIQDSA-N
XLogP3.60
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.56
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (5Z)-3-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-3-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one (CID 2068112) is (5Z)-3-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-3-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-3-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one is CC1CCN(C(=O)CCN2C(=O)/C(=C/c3cccs3)SC2=S)CC1.
What is the InChIKey of (5Z)-3-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one?
The InChIKey is CKLSKBTYGOPXOY-KAMYIIQDSA-N. The full InChI is InChI=1S/C17H20N2O2S3/c1-12-4-7-18(8-5-12)15(20)6-9-19-16(21)14(24-17(19)22)11-13-3-2-10-23-13/h2-3,10-12H,4-9H2,1H3/b14-11-.
What are the key properties of (5Z)-3-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one?
(5Z)-3-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one has a molecular weight of 380.56 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one is sourced from PubChem (CID 2068112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).