(5Z)-5-[(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione

C21H24N2O2S — CID 132655312

IUPAC(5Z)-5-[(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
SMILESC#CCN1C(=O)S/C(=C\c2ccc3c(c2)C(C)CC(C)(C)N3CC)C1=O
InChIInChI=1S/C21H24N2O2S/c1-6-10-22-19(24)18(26-20(22)25)12-15-8-9-17-16(11-15)14(3)13-21(4,5)23(17)7-2/h1,8-9,11-12,14H,7,10,13H2,2-5H3/b18-12-
InChIKeySOADKGONSOIFRM-PDGQHHTCSA-N
MW368.50 g/mol
LogP4.47
Rot. Bonds3

About (5Z)-5-[(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione

(5Z)-5-[(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione (PubChem CID 132655312) has the molecular formula C21H24N2O2S and a molecular weight of 368.50 g/mol. Its IUPAC name is (5Z)-5-[(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
PubChem CID132655312
Molecular FormulaC21H24N2O2S
Molecular Weight368.50 g/mol
Exact Mass368.16
IUPAC Name(5Z)-5-[(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
SMILESC#CCN1C(=O)S/C(=C\c2ccc3c(c2)C(C)CC(C)(C)N3CC)C1=O
InChIInChI=1S/C21H24N2O2S/c1-6-10-22-19(24)18(26-20(22)25)12-15-8-9-17-16(11-15)14(3)13-21(4,5)23(17)7-2/h1,8-9,11-12,14H,7,10,13H2,2-5H3/b18-12-
InChIKeySOADKGONSOIFRM-PDGQHHTCSA-N
XLogP4.47
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione (CID 132655312) is (5Z)-5-[(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione is C#CCN1C(=O)S/C(=C\c2ccc3c(c2)C(C)CC(C)(C)N3CC)C1=O.
What is the InChIKey of (5Z)-5-[(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione?
The InChIKey is SOADKGONSOIFRM-PDGQHHTCSA-N. The full InChI is InChI=1S/C21H24N2O2S/c1-6-10-22-19(24)18(26-20(22)25)12-15-8-9-17-16(11-15)14(3)13-21(4,5)23(17)7-2/h1,8-9,11-12,14H,7,10,13H2,2-5H3/b18-12-.
What are the key properties of (5Z)-5-[(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione?
(5Z)-5-[(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione has a molecular weight of 368.50 g/mol, XLogP of 4.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 132655312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).