(5E)-5-[[4-(3-ethylazetidine-1-carbonyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione

C16H16N2O3S — CID 166236397

IUPAC(5E)-5-[[4-(3-ethylazetidine-1-carbonyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCCC1CN(C(=O)c2ccc(/C=C3/SC(=O)NC3=O)cc2)C1
InChIInChI=1S/C16H16N2O3S/c1-2-10-8-18(9-10)15(20)12-5-3-11(4-6-12)7-13-14(19)17-16(21)22-13/h3-7,10H,2,8-9H2,1H3,(H,17,19,21)/b13-7+
InChIKeyBMWXXSWEZFMHNJ-NTUHNPAUSA-N
MW316.38 g/mol
LogP2.49
Rot. Bonds3

About (5E)-5-[[4-(3-ethylazetidine-1-carbonyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione

(5E)-5-[[4-(3-ethylazetidine-1-carbonyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 166236397) has the molecular formula C16H16N2O3S and a molecular weight of 316.38 g/mol. Its IUPAC name is (5E)-5-[[4-(3-ethylazetidine-1-carbonyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[[4-(3-ethylazetidine-1-carbonyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID166236397
Molecular FormulaC16H16N2O3S
Molecular Weight316.38 g/mol
Exact Mass316.09
IUPAC Name(5E)-5-[[4-(3-ethylazetidine-1-carbonyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCCC1CN(C(=O)c2ccc(/C=C3/SC(=O)NC3=O)cc2)C1
InChIInChI=1S/C16H16N2O3S/c1-2-10-8-18(9-10)15(20)12-5-3-11(4-6-12)7-13-14(19)17-16(21)22-13/h3-7,10H,2,8-9H2,1H3,(H,17,19,21)/b13-7+
InChIKeyBMWXXSWEZFMHNJ-NTUHNPAUSA-N
XLogP2.49
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methylidene]-4H-1,4-benzothiazin-3-one
CID 4307947
N-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]-4-methyl-N-(4-methylbenzoyl)benzamide
CID 175547869
2-[[4-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]methylidene]-4H-1,4-benzothiazin-3-one
CID 4275079
(5Z)-5-[[4-(5-benzoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)pyrimidin-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 118339489
(5Z)-5-[(4-tert-butylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 6374855
ethyl 1-[(2Z)-2-benzylidene-3-oxo-4H-1,4-benzothiazine-6-carbonyl]piperidine-4-carboxylate
CID 6257314
methyl 2-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetate
CID 18722852
4-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzoyl]amino]benzoic acid
CID 7172486
(5E)-5-(pyridin-4-ylmethylidene)-1,3-thiazolidine-2,4-dione
CID 1397819
6-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-N-ethylimidazo[1,2-a]pyridine-3-carboxamide
CID 74319536
3-methyl-5-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4762896
(3-ethylpiperidin-1-yl)-(4-fluorophenyl)methanone
CID 23552313

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[4-(3-ethylazetidine-1-carbonyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[[4-(3-ethylazetidine-1-carbonyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 166236397) is (5E)-5-[[4-(3-ethylazetidine-1-carbonyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[[4-(3-ethylazetidine-1-carbonyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[[4-(3-ethylazetidine-1-carbonyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is CCC1CN(C(=O)c2ccc(/C=C3/SC(=O)NC3=O)cc2)C1.
What is the InChIKey of (5E)-5-[[4-(3-ethylazetidine-1-carbonyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is BMWXXSWEZFMHNJ-NTUHNPAUSA-N. The full InChI is InChI=1S/C16H16N2O3S/c1-2-10-8-18(9-10)15(20)12-5-3-11(4-6-12)7-13-14(19)17-16(21)22-13/h3-7,10H,2,8-9H2,1H3,(H,17,19,21)/b13-7+.
What are the key properties of (5E)-5-[[4-(3-ethylazetidine-1-carbonyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
(5E)-5-[[4-(3-ethylazetidine-1-carbonyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 316.38 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[4-(3-ethylazetidine-1-carbonyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 166236397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).