(5Z)-3-[3-[2-(2-hydroxyethyl)piperidin-1-yl]-3-oxopropyl]-5-[(2-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione

C21H26N2O5S — CID 6225565

IUPAC(5Z)-3-[3-[2-(2-hydroxyethyl)piperidin-1-yl]-3-oxopropyl]-5-[(2-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCOc1ccccc1/C=C1\SC(=O)N(CCC(=O)N2CCCCC2CCO)C1=O
InChIInChI=1S/C21H26N2O5S/c1-28-17-8-3-2-6-15(17)14-18-20(26)23(21(27)29-18)12-9-19(25)22-11-5-4-7-16(22)10-13-24/h2-3,6,8,14,16,24H,4-5,7,9-13H2,1H3/b18-14-
InChIKeyKYBLGZBTAKZVBJ-JXAWBTAJSA-N
MW418.52 g/mol
LogP2.89
Rot. Bonds7

About (5Z)-3-[3-[2-(2-hydroxyethyl)piperidin-1-yl]-3-oxopropyl]-5-[(2-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-3-[3-[2-(2-hydroxyethyl)piperidin-1-yl]-3-oxopropyl]-5-[(2-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 6225565) has the molecular formula C21H26N2O5S and a molecular weight of 418.52 g/mol. Its IUPAC name is (5Z)-3-[3-[2-(2-hydroxyethyl)piperidin-1-yl]-3-oxopropyl]-5-[(2-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-3-[3-[2-(2-hydroxyethyl)piperidin-1-yl]-3-oxopropyl]-5-[(2-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID6225565
Molecular FormulaC21H26N2O5S
Molecular Weight418.52 g/mol
Exact Mass418.16
IUPAC Name(5Z)-3-[3-[2-(2-hydroxyethyl)piperidin-1-yl]-3-oxopropyl]-5-[(2-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCOc1ccccc1/C=C1\SC(=O)N(CCC(=O)N2CCCCC2CCO)C1=O
InChIInChI=1S/C21H26N2O5S/c1-28-17-8-3-2-6-15(17)14-18-20(26)23(21(27)29-18)12-9-19(25)22-11-5-4-7-16(22)10-13-24/h2-3,6,8,14,16,24H,4-5,7,9-13H2,1H3/b18-14-
InChIKeyKYBLGZBTAKZVBJ-JXAWBTAJSA-N
XLogP2.89
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 52.89
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of (5Z)-3-[3-[2-(2-hydroxyethyl)piperidin-1-yl]-3-oxopropyl]-5-[(2-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-3-[3-[2-(2-hydroxyethyl)piperidin-1-yl]-3-oxopropyl]-5-[(2-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (CID 6225565) is (5Z)-3-[3-[2-(2-hydroxyethyl)piperidin-1-yl]-3-oxopropyl]-5-[(2-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-3-[3-[2-(2-hydroxyethyl)piperidin-1-yl]-3-oxopropyl]-5-[(2-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-3-[3-[2-(2-hydroxyethyl)piperidin-1-yl]-3-oxopropyl]-5-[(2-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is COc1ccccc1/C=C1\SC(=O)N(CCC(=O)N2CCCCC2CCO)C1=O.
What is the InChIKey of (5Z)-3-[3-[2-(2-hydroxyethyl)piperidin-1-yl]-3-oxopropyl]-5-[(2-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is KYBLGZBTAKZVBJ-JXAWBTAJSA-N. The full InChI is InChI=1S/C21H26N2O5S/c1-28-17-8-3-2-6-15(17)14-18-20(26)23(21(27)29-18)12-9-19(25)22-11-5-4-7-16(22)10-13-24/h2-3,6,8,14,16,24H,4-5,7,9-13H2,1H3/b18-14-.
What are the key properties of (5Z)-3-[3-[2-(2-hydroxyethyl)piperidin-1-yl]-3-oxopropyl]-5-[(2-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-3-[3-[2-(2-hydroxyethyl)piperidin-1-yl]-3-oxopropyl]-5-[(2-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 418.52 g/mol, XLogP of 2.89, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-[3-[2-(2-hydroxyethyl)piperidin-1-yl]-3-oxopropyl]-5-[(2-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 6225565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).