(5E)-5-[[4-[5-(hydroxymethyl)thiophen-2-yl]quinolin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione

C18H12N2O3S2 — CID 25211429

IUPAC(5E)-5-[[4-[5-(hydroxymethyl)thiophen-2-yl]quinolin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)/C(=C\c2ccc3nccc(-c4ccc(CO)s4)c3c2)S1
InChIInChI=1S/C18H12N2O3S2/c21-9-11-2-4-15(24-11)12-5-6-19-14-3-1-10(7-13(12)14)8-16-17(22)20-18(23)25-16/h1-8,21H,9H2,(H,20,22,23)/b16-8+
InChIKeyPQIIQJXXDXKREM-LZYBPNLTSA-N
MW368.44 g/mol
LogP3.78
Rot. Bonds3

About (5E)-5-[[4-[5-(hydroxymethyl)thiophen-2-yl]quinolin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione

(5E)-5-[[4-[5-(hydroxymethyl)thiophen-2-yl]quinolin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 25211429) has the molecular formula C18H12N2O3S2 and a molecular weight of 368.44 g/mol. Its IUPAC name is (5E)-5-[[4-[5-(hydroxymethyl)thiophen-2-yl]quinolin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[[4-[5-(hydroxymethyl)thiophen-2-yl]quinolin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID25211429
Molecular FormulaC18H12N2O3S2
Molecular Weight368.44 g/mol
Exact Mass368.03
IUPAC Name(5E)-5-[[4-[5-(hydroxymethyl)thiophen-2-yl]quinolin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)/C(=C\c2ccc3nccc(-c4ccc(CO)s4)c3c2)S1
InChIInChI=1S/C18H12N2O3S2/c21-9-11-2-4-15(24-11)12-5-6-19-14-3-1-10(7-13(12)14)8-16-17(22)20-18(23)25-16/h1-8,21H,9H2,(H,20,22,23)/b16-8+
InChIKeyPQIIQJXXDXKREM-LZYBPNLTSA-N
XLogP3.78
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 53.78
H-Bond Donors ≤ 52
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 (5E)-5-[[4-[5-(hydroxymethyl)thiophen-2-yl]quinolin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[[4-[5-(hydroxymethyl)thiophen-2-yl]quinolin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 25211429) is (5E)-5-[[4-[5-(hydroxymethyl)thiophen-2-yl]quinolin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[[4-[5-(hydroxymethyl)thiophen-2-yl]quinolin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[[4-[5-(hydroxymethyl)thiophen-2-yl]quinolin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)/C(=C\c2ccc3nccc(-c4ccc(CO)s4)c3c2)S1.
What is the InChIKey of (5E)-5-[[4-[5-(hydroxymethyl)thiophen-2-yl]quinolin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is PQIIQJXXDXKREM-LZYBPNLTSA-N. The full InChI is InChI=1S/C18H12N2O3S2/c21-9-11-2-4-15(24-11)12-5-6-19-14-3-1-10(7-13(12)14)8-16-17(22)20-18(23)25-16/h1-8,21H,9H2,(H,20,22,23)/b16-8+.
What are the key properties of (5E)-5-[[4-[5-(hydroxymethyl)thiophen-2-yl]quinolin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione?
(5E)-5-[[4-[5-(hydroxymethyl)thiophen-2-yl]quinolin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 368.44 g/mol, XLogP of 3.78, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[4-[5-(hydroxymethyl)thiophen-2-yl]quinolin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 25211429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).