(5Z)-5-[(3-chlorophenyl)methylidene]-3-[2-oxo-2-(2-pyridin-3-ylpiperidin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione

C22H20ClN3O3S — CID 6237256

IUPAC(5Z)-5-[(3-chlorophenyl)methylidene]-3-[2-oxo-2-(2-pyridin-3-ylpiperidin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1S/C(=C\c2cccc(Cl)c2)C(=O)N1CC(=O)N1CCCCC1c1cccnc1
InChIInChI=1S/C22H20ClN3O3S/c23-17-7-3-5-15(11-17)12-19-21(28)26(22(29)30-19)14-20(27)25-10-2-1-8-18(25)16-6-4-9-24-13-16/h3-7,9,11-13,18H,1-2,8,10,14H2/b19-12-
InChIKeyDVBUNZWJNIQWJF-UNOMPAQXSA-N
MW441.94 g/mol
LogP4.53
Rot. Bonds4

About (5Z)-5-[(3-chlorophenyl)methylidene]-3-[2-oxo-2-(2-pyridin-3-ylpiperidin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione

(5Z)-5-[(3-chlorophenyl)methylidene]-3-[2-oxo-2-(2-pyridin-3-ylpiperidin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione (PubChem CID 6237256) has the molecular formula C22H20ClN3O3S and a molecular weight of 441.94 g/mol. Its IUPAC name is (5Z)-5-[(3-chlorophenyl)methylidene]-3-[2-oxo-2-(2-pyridin-3-ylpiperidin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[(3-chlorophenyl)methylidene]-3-[2-oxo-2-(2-pyridin-3-ylpiperidin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione
PubChem CID6237256
Molecular FormulaC22H20ClN3O3S
Molecular Weight441.94 g/mol
Exact Mass441.09
IUPAC Name(5Z)-5-[(3-chlorophenyl)methylidene]-3-[2-oxo-2-(2-pyridin-3-ylpiperidin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1S/C(=C\c2cccc(Cl)c2)C(=O)N1CC(=O)N1CCCCC1c1cccnc1
InChIInChI=1S/C22H20ClN3O3S/c23-17-7-3-5-15(11-17)12-19-21(28)26(22(29)30-19)14-20(27)25-10-2-1-8-18(25)16-6-4-9-24-13-16/h3-7,9,11-13,18H,1-2,8,10,14H2/b19-12-
InChIKeyDVBUNZWJNIQWJF-UNOMPAQXSA-N
XLogP4.53
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.94
LogP ≤ 54.53
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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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(3-chlorophenyl)methylidene]-3-[2-oxo-2-(2-pyridin-3-ylpiperidin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[(3-chlorophenyl)methylidene]-3-[2-oxo-2-(2-pyridin-3-ylpiperidin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione (CID 6237256) is (5Z)-5-[(3-chlorophenyl)methylidene]-3-[2-oxo-2-(2-pyridin-3-ylpiperidin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[(3-chlorophenyl)methylidene]-3-[2-oxo-2-(2-pyridin-3-ylpiperidin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[(3-chlorophenyl)methylidene]-3-[2-oxo-2-(2-pyridin-3-ylpiperidin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione is O=C1S/C(=C\c2cccc(Cl)c2)C(=O)N1CC(=O)N1CCCCC1c1cccnc1.
What is the InChIKey of (5Z)-5-[(3-chlorophenyl)methylidene]-3-[2-oxo-2-(2-pyridin-3-ylpiperidin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is DVBUNZWJNIQWJF-UNOMPAQXSA-N. The full InChI is InChI=1S/C22H20ClN3O3S/c23-17-7-3-5-15(11-17)12-19-21(28)26(22(29)30-19)14-20(27)25-10-2-1-8-18(25)16-6-4-9-24-13-16/h3-7,9,11-13,18H,1-2,8,10,14H2/b19-12-.
What are the key properties of (5Z)-5-[(3-chlorophenyl)methylidene]-3-[2-oxo-2-(2-pyridin-3-ylpiperidin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[(3-chlorophenyl)methylidene]-3-[2-oxo-2-(2-pyridin-3-ylpiperidin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 441.94 g/mol, XLogP of 4.53, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(3-chlorophenyl)methylidene]-3-[2-oxo-2-(2-pyridin-3-ylpiperidin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 6237256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).