(5Z)-5-[[6-(4-tert-butylphenyl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

C18H17N3O2S — CID 168953793

IUPAC(5Z)-5-[[6-(4-tert-butylphenyl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCC(C)(C)c1ccc(-c2cc(/C=C3\SC(=O)NC3=O)ncn2)cc1
InChIInChI=1S/C18H17N3O2S/c1-18(2,3)12-6-4-11(5-7-12)14-8-13(19-10-20-14)9-15-16(22)21-17(23)24-15/h4-10H,1-3H3,(H,21,22,23)/b15-9-
InChIKeyLJXRKWWVNNMLNV-DHDCSXOGSA-N
MW339.42 g/mol
LogP3.77
Rot. Bonds2

About (5Z)-5-[[6-(4-tert-butylphenyl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-5-[[6-(4-tert-butylphenyl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 168953793) has the molecular formula C18H17N3O2S and a molecular weight of 339.42 g/mol. Its IUPAC name is (5Z)-5-[[6-(4-tert-butylphenyl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[6-(4-tert-butylphenyl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID168953793
Molecular FormulaC18H17N3O2S
Molecular Weight339.42 g/mol
Exact Mass339.10
IUPAC Name(5Z)-5-[[6-(4-tert-butylphenyl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCC(C)(C)c1ccc(-c2cc(/C=C3\SC(=O)NC3=O)ncn2)cc1
InChIInChI=1S/C18H17N3O2S/c1-18(2,3)12-6-4-11(5-7-12)14-8-13(19-10-20-14)9-15-16(22)21-17(23)24-15/h4-10H,1-3H3,(H,21,22,23)/b15-9-
InChIKeyLJXRKWWVNNMLNV-DHDCSXOGSA-N
XLogP3.77
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 53.77
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'}

Analyze (5Z)-5-[[6-(4-tert-butylphenyl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5Z)-5-[(4-tert-butylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 6374855
5-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 154812350
tert-butyl-[[1-[6-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-4-yl]piperidin-4-yl]methyl]carbamic acid
CID 123260831
(5Z)-5-[[2-[4-(trifluoromethoxy)phenyl]-4-pyridinyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 168953768
(5Z)-5-[[4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)propan-2-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 10296563
(5Z)-5-[(2-trimethylsilylfuro[3,2-b]pyridin-5-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 87207747
(5Z)-5-[[4-(3,4-difluorophenyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 25067903
5-[[4-(4-ethylphenyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 141228477
(5E)-5-(pyridin-4-ylmethylidene)-1,3-thiazolidine-2,4-dione
CID 1397819
(5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2243892
(5Z)-5-[(4-phenylquinazolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 11616947
5-[(4-tert-butylphenyl)methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 135444255

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[6-(4-tert-butylphenyl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[[6-(4-tert-butylphenyl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 168953793) is (5Z)-5-[[6-(4-tert-butylphenyl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[[6-(4-tert-butylphenyl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[6-(4-tert-butylphenyl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is CC(C)(C)c1ccc(-c2cc(/C=C3\SC(=O)NC3=O)ncn2)cc1.
What is the InChIKey of (5Z)-5-[[6-(4-tert-butylphenyl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is LJXRKWWVNNMLNV-DHDCSXOGSA-N. The full InChI is InChI=1S/C18H17N3O2S/c1-18(2,3)12-6-4-11(5-7-12)14-8-13(19-10-20-14)9-15-16(22)21-17(23)24-15/h4-10H,1-3H3,(H,21,22,23)/b15-9-.
What are the key properties of (5Z)-5-[[6-(4-tert-butylphenyl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[6-(4-tert-butylphenyl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 339.42 g/mol, XLogP of 3.77, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[6-(4-tert-butylphenyl)pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 168953793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).