(5Z)-5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione;hydron;chloride

C19H19ClN2O3S — CID 87789988

IUPAC(5Z)-5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione;hydron;chloride
SMILESCCc1ccc(CCOc2ccc(/C=C3\SC(=O)NC3=O)cc2)nc1.[Cl-].[H+]
InChIInChI=1S/C19H18N2O3S.ClH/c1-2-13-3-6-15(20-12-13)9-10-24-16-7-4-14(5-8-16)11-17-18(22)21-19(23)25-17;/h3-8,11-12H,2,9-10H2,1H3,(H,21,22,23);1H/b17-11-;
InChIKeyNBEKCWXWMNLBDM-CULRIWENSA-N
MW390.89 g/mol
LogP0.71
Rot. Bonds6

About (5Z)-5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione;hydron;chloride

(5Z)-5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione;hydron;chloride (PubChem CID 87789988) has the molecular formula C19H19ClN2O3S and a molecular weight of 390.89 g/mol. Its IUPAC name is (5Z)-5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione;hydron;chloride.

Molecular Properties

Compound Name(5Z)-5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione;hydron;chloride
PubChem CID87789988
Molecular FormulaC19H19ClN2O3S
Molecular Weight390.89 g/mol
Exact Mass390.08
IUPAC Name(5Z)-5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione;hydron;chloride
SMILESCCc1ccc(CCOc2ccc(/C=C3\SC(=O)NC3=O)cc2)nc1.[Cl-].[H+]
InChIInChI=1S/C19H18N2O3S.ClH/c1-2-13-3-6-15(20-12-13)9-10-24-16-7-4-14(5-8-16)11-17-18(22)21-19(23)25-17;/h3-8,11-12H,2,9-10H2,1H3,(H,21,22,23);1H/b17-11-;
InChIKeyNBEKCWXWMNLBDM-CULRIWENSA-N
XLogP0.71
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.89
LogP ≤ 50.71
H-Bond Donors ≤ 51
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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Related Compounds

(5E)-5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 14211277
5-[[6-[2-(5-ethyl-2-pyridinyl)ethoxy]pyridazin-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 139713836
5-[[4-[2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 73050415
(5Z)-5-[[4-[(2S)-2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 163516452
(5E)-5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methylidene]-2-morpholin-4-yl-1,3-thiazol-4-one
CID 24958764
(5E)-5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methylidene]-1,3-thiazolidine
CID 66926885
(5Z)-5-[[4-[2-[6-ethyl-5-[(1R)-1-hydroxyethyl]-2-pyridinyl]ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 137409262
5-[[4-[5-[4-[5-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]pentoxy]phenoxy]pentoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 142633467
5-[[4-[2-[5-(1-hydroxyethyl)-4-propyl-2-pyridinyl]ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 123432458
2-(5-ethyl-2-pyridinyl)ethanol;4-[2-(5-ethyl-2-pyridinyl)ethoxy]benzaldehyde
CID 158188022
(5Z)-5-[[4-(3-phenylpropoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 46836336
4-[2-(5-ethyl-2-pyridinyl)ethoxy]benzaldehyde;oxalic acid
CID 87789776

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione;hydron;chloride?
The IUPAC name of (5Z)-5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione;hydron;chloride (CID 87789988) is (5Z)-5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione;hydron;chloride.
What is the SMILES notation for (5Z)-5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione;hydron;chloride?
The canonical SMILES for (5Z)-5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione;hydron;chloride is CCc1ccc(CCOc2ccc(/C=C3\SC(=O)NC3=O)cc2)nc1.[Cl-].[H+].
What is the InChIKey of (5Z)-5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione;hydron;chloride?
The InChIKey is NBEKCWXWMNLBDM-CULRIWENSA-N. The full InChI is InChI=1S/C19H18N2O3S.ClH/c1-2-13-3-6-15(20-12-13)9-10-24-16-7-4-14(5-8-16)11-17-18(22)21-19(23)25-17;/h3-8,11-12H,2,9-10H2,1H3,(H,21,22,23);1H/b17-11-;.
What are the key properties of (5Z)-5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione;hydron;chloride?
(5Z)-5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione;hydron;chloride has a molecular weight of 390.89 g/mol, XLogP of 0.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione;hydron;chloride is sourced from PubChem (CID 87789988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).