5-[[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

C19H14N2O2S2 — CID 139773648

IUPAC5-[[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(=Cc2cccc(C#Cc3nc(C4CCC4)cs3)c2)S1
InChIInChI=1S/C19H14N2O2S2/c22-18-16(25-19(23)21-18)10-13-4-1-3-12(9-13)7-8-17-20-15(11-24-17)14-5-2-6-14/h1,3-4,9-11,14H,2,5-6H2,(H,21,22,23)
InChIKeyBUTNESNRRGIHQD-UHFFFAOYSA-N
MW366.47 g/mol
LogP4.13
Rot. Bonds2

About 5-[[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

5-[[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 139773648) has the molecular formula C19H14N2O2S2 and a molecular weight of 366.47 g/mol. Its IUPAC name is 5-[[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID139773648
Molecular FormulaC19H14N2O2S2
Molecular Weight366.47 g/mol
Exact Mass366.05
IUPAC Name5-[[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(=Cc2cccc(C#Cc3nc(C4CCC4)cs3)c2)S1
InChIInChI=1S/C19H14N2O2S2/c22-18-16(25-19(23)21-18)10-13-4-1-3-12(9-13)7-8-17-20-15(11-24-17)14-5-2-6-14/h1,3-4,9-11,14H,2,5-6H2,(H,21,22,23)
InChIKeyBUTNESNRRGIHQD-UHFFFAOYSA-N
XLogP4.13
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 54.13
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-(3-bromophenyl)ethynyl]-4-cyclobutyl-1,3-thiazole
CID 139773659
5-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]phenyl]-2-methyltriazole-4-carboxylic acid
CID 139773556
4-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]-2-(2H-tetrazol-5-yl)aniline
CID 139773999
ethyl 2-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]-N-(2H-tetrazole-5-carbonyl)anilino]acetate
CID 139773533
5-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]phenyl]-2-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-one
CID 139773867
N-[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]phenyl]-2-ethyl-4-(2H-tetrazol-5-yl)benzamide
CID 139773557
3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]-N-[2-methoxy-4-(2H-tetrazol-5-yl)phenyl]benzamide
CID 139773937
(5E)-5-[[4-[5-[2-(3-hydroxyphenyl)ethynyl]thiophen-2-yl]quinolin-6-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 25212049
(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
2-[3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetamide
CID 44608840
2-[3-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]propanoic acid
CID 43829040

Frequently Asked Questions

What is the IUPAC name of 5-[[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 139773648) is 5-[[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)C(=Cc2cccc(C#Cc3nc(C4CCC4)cs3)c2)S1.
What is the InChIKey of 5-[[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is BUTNESNRRGIHQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N2O2S2/c22-18-16(25-19(23)21-18)10-13-4-1-3-12(9-13)7-8-17-20-15(11-24-17)14-5-2-6-14/h1,3-4,9-11,14H,2,5-6H2,(H,21,22,23).
What are the key properties of 5-[[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
5-[[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 366.47 g/mol, XLogP of 4.13, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-[2-(4-cyclobutyl-1,3-thiazol-2-yl)ethynyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 139773648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).