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

C16H9N3O2S2 — CID 25212143

IUPAC(5E)-5-[(4-thiophen-3-ylquinazolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)/C(=C\c2ccc3ncnc(-c4ccsc4)c3c2)S1
InChIInChI=1S/C16H9N3O2S2/c20-15-13(23-16(21)19-15)6-9-1-2-12-11(5-9)14(18-8-17-12)10-3-4-22-7-10/h1-8H,(H,19,20,21)/b13-6+
InChIKeyXVVDUXLNBGZOBQ-AWNIVKPZSA-N
MW339.40 g/mol
LogP3.68
Rot. Bonds2

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

(5E)-5-[(4-thiophen-3-ylquinazolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 25212143) has the molecular formula C16H9N3O2S2 and a molecular weight of 339.40 g/mol. Its IUPAC name is (5E)-5-[(4-thiophen-3-ylquinazolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[(4-thiophen-3-ylquinazolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID25212143
Molecular FormulaC16H9N3O2S2
Molecular Weight339.40 g/mol
Exact Mass339.01
IUPAC Name(5E)-5-[(4-thiophen-3-ylquinazolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)/C(=C\c2ccc3ncnc(-c4ccsc4)c3c2)S1
InChIInChI=1S/C16H9N3O2S2/c20-15-13(23-16(21)19-15)6-9-1-2-12-11(5-9)14(18-8-17-12)10-3-4-22-7-10/h1-8H,(H,19,20,21)/b13-6+
InChIKeyXVVDUXLNBGZOBQ-AWNIVKPZSA-N
XLogP3.68
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 53.68
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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Related Compounds

(5Z)-5-[(4-phenylquinazolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 11616947
5-[[4-(furan-2-yl)quinazolin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 74430618
(5Z)-5-[[4-[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl]quinazolin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 90465903
(5Z)-5-[[4-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]quinazolin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 90467243
5-[[4-(4-methylpiperazin-1-yl)quinazolin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione;5-[[4-(4-pyrimidin-2-ylpiperazin-1-yl)quinazolin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 161181285
5-(quinazolin-6-ylmethylidene)-1,3-thiazolidine-2,4-dione
CID 141171084
(5E)-5-[[4-(4-methylthiophen-3-yl)quinolin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 25211751
(5E)-5-[(4-pyridazin-3-ylquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 23658356
(5Z)-5-[[4-(thiophen-3-ylmethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 46233519
(5Z)-5-[[4-(5-chlorothiophen-2-yl)quinolin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 87656797
5-[[4-(dimethylamino)quinazolin-6-yl]methylidene]-2-methylimino-1,3-thiazolidin-4-one
CID 136618851
(5E)-5-(dibenzofuran-2-ylmethylidene)-1,3-thiazolidine-2,4-dione
CID 5293778

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(4-thiophen-3-ylquinazolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[(4-thiophen-3-ylquinazolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione (CID 25212143) is (5E)-5-[(4-thiophen-3-ylquinazolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[(4-thiophen-3-ylquinazolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[(4-thiophen-3-ylquinazolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)/C(=C\c2ccc3ncnc(-c4ccsc4)c3c2)S1.
What is the InChIKey of (5E)-5-[(4-thiophen-3-ylquinazolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is XVVDUXLNBGZOBQ-AWNIVKPZSA-N. The full InChI is InChI=1S/C16H9N3O2S2/c20-15-13(23-16(21)19-15)6-9-1-2-12-11(5-9)14(18-8-17-12)10-3-4-22-7-10/h1-8H,(H,19,20,21)/b13-6+.
What are the key properties of (5E)-5-[(4-thiophen-3-ylquinazolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione?
(5E)-5-[(4-thiophen-3-ylquinazolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 339.40 g/mol, XLogP of 3.68, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(4-thiophen-3-ylquinazolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 25212143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).