5-[(2-cyclopropyl-1,3-thiazol-4-yl)methylidene]-2-(2,6-dimethylphenyl)imino-1,3-thiazolidin-4-one

C18H17N3OS2 — CID 136720519

IUPAC5-[(2-cyclopropyl-1,3-thiazol-4-yl)methylidene]-2-(2,6-dimethylphenyl)imino-1,3-thiazolidin-4-one
SMILESCc1cccc(C)c1/N=C1/NC(=O)C(=Cc2csc(C3CC3)n2)S1
InChIInChI=1S/C18H17N3OS2/c1-10-4-3-5-11(2)15(10)20-18-21-16(22)14(24-18)8-13-9-23-17(19-13)12-6-7-12/h3-5,8-9,12H,6-7H2,1-2H3,(H,20,21,22)
InChIKeySLISDIPVUYOIKV-UHFFFAOYSA-N
MW355.49 g/mol
LogP4.53
Rot. Bonds3

About 5-[(2-cyclopropyl-1,3-thiazol-4-yl)methylidene]-2-(2,6-dimethylphenyl)imino-1,3-thiazolidin-4-one

5-[(2-cyclopropyl-1,3-thiazol-4-yl)methylidene]-2-(2,6-dimethylphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 136720519) has the molecular formula C18H17N3OS2 and a molecular weight of 355.49 g/mol. Its IUPAC name is 5-[(2-cyclopropyl-1,3-thiazol-4-yl)methylidene]-2-(2,6-dimethylphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[(2-cyclopropyl-1,3-thiazol-4-yl)methylidene]-2-(2,6-dimethylphenyl)imino-1,3-thiazolidin-4-one
PubChem CID136720519
Molecular FormulaC18H17N3OS2
Molecular Weight355.49 g/mol
Exact Mass355.08
IUPAC Name5-[(2-cyclopropyl-1,3-thiazol-4-yl)methylidene]-2-(2,6-dimethylphenyl)imino-1,3-thiazolidin-4-one
SMILESCc1cccc(C)c1/N=C1/NC(=O)C(=Cc2csc(C3CC3)n2)S1
InChIInChI=1S/C18H17N3OS2/c1-10-4-3-5-11(2)15(10)20-18-21-16(22)14(24-18)8-13-9-23-17(19-13)12-6-7-12/h3-5,8-9,12H,6-7H2,1-2H3,(H,20,21,22)
InChIKeySLISDIPVUYOIKV-UHFFFAOYSA-N
XLogP4.53
TPSA54.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.49
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_C(13)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5Z)-2-(2,6-dimethylphenyl)imino-5-[(2-methylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 135841138
(5Z)-2-(4-methylphenyl)imino-5-[(2-methyl-1,3-thiazol-4-yl)methylidene]-1,3-thiazolidin-4-one
CID 135841097
(5E)-5-[(3-chlorophenyl)methylidene]-2-(2,6-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 135841124
(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-2-(2,6-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 135841106
(5Z)-2-(2,6-dimethylphenyl)imino-5-[(2-ethoxynaphthalen-1-yl)methylidene]-1,3-thiazolidin-4-one
CID 135776721
N-(2,3-dimethylphenyl)-N-[4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-1,3-thiazol-2-yl]acetamide
CID 135888895
(5E)-5-[(3-chloro-4,5-dihydroxyphenyl)methylidene]-2-(2,6-dimethylphenyl)imino-1,3-thiazolidin-4-one
CID 135717690
(5Z)-2-(2-hydroxy-6-methylphenyl)imino-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-4-one
CID 135834441
2-(2,6-dimethylphenyl)imino-5-(2-methyl-3-phenylprop-2-enylidene)-1,3-thiazolidin-4-one
CID 136577102
(5Z)-2-(2,6-dichlorophenyl)imino-5-(isoquinolin-3-ylmethylidene)-1,3-thiazolidin-4-one
CID 135524022
(5Z)-2-(2,5-dimethylphenyl)imino-5-(pyridin-2-ylmethylidene)-1,3-thiazolidin-4-one
CID 135834908
(5Z)-5-benzylidene-2-(2-methylphenyl)imino-1,3-thiazolidin-4-one
CID 135676533

Frequently Asked Questions

What is the IUPAC name of 5-[(2-cyclopropyl-1,3-thiazol-4-yl)methylidene]-2-(2,6-dimethylphenyl)imino-1,3-thiazolidin-4-one?
The IUPAC name of 5-[(2-cyclopropyl-1,3-thiazol-4-yl)methylidene]-2-(2,6-dimethylphenyl)imino-1,3-thiazolidin-4-one (CID 136720519) is 5-[(2-cyclopropyl-1,3-thiazol-4-yl)methylidene]-2-(2,6-dimethylphenyl)imino-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[(2-cyclopropyl-1,3-thiazol-4-yl)methylidene]-2-(2,6-dimethylphenyl)imino-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[(2-cyclopropyl-1,3-thiazol-4-yl)methylidene]-2-(2,6-dimethylphenyl)imino-1,3-thiazolidin-4-one is Cc1cccc(C)c1/N=C1/NC(=O)C(=Cc2csc(C3CC3)n2)S1.
What is the InChIKey of 5-[(2-cyclopropyl-1,3-thiazol-4-yl)methylidene]-2-(2,6-dimethylphenyl)imino-1,3-thiazolidin-4-one?
The InChIKey is SLISDIPVUYOIKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3OS2/c1-10-4-3-5-11(2)15(10)20-18-21-16(22)14(24-18)8-13-9-23-17(19-13)12-6-7-12/h3-5,8-9,12H,6-7H2,1-2H3,(H,20,21,22).
What are the key properties of 5-[(2-cyclopropyl-1,3-thiazol-4-yl)methylidene]-2-(2,6-dimethylphenyl)imino-1,3-thiazolidin-4-one?
5-[(2-cyclopropyl-1,3-thiazol-4-yl)methylidene]-2-(2,6-dimethylphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 355.49 g/mol, XLogP of 4.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-cyclopropyl-1,3-thiazol-4-yl)methylidene]-2-(2,6-dimethylphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 136720519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).