3-methyl-5-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C17H19N3O2S2 — CID 4762896

IUPAC3-methyl-5-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCN1CCN(C(=O)c2ccc(C=C3SC(=S)N(C)C3=O)cc2)CC1
InChIInChI=1S/C17H19N3O2S2/c1-18-7-9-20(10-8-18)15(21)13-5-3-12(4-6-13)11-14-16(22)19(2)17(23)24-14/h3-6,11H,7-10H2,1-2H3
InChIKeyMMDUYKUKKYRJKO-UHFFFAOYSA-N
MW361.49 g/mol
LogP1.91
Rot. Bonds2

About 3-methyl-5-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

3-methyl-5-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 4762896) has the molecular formula C17H19N3O2S2 and a molecular weight of 361.49 g/mol. Its IUPAC name is 3-methyl-5-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-methyl-5-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID4762896
Molecular FormulaC17H19N3O2S2
Molecular Weight361.49 g/mol
Exact Mass361.09
IUPAC Name3-methyl-5-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCN1CCN(C(=O)c2ccc(C=C3SC(=S)N(C)C3=O)cc2)CC1
InChIInChI=1S/C17H19N3O2S2/c1-18-7-9-20(10-8-18)15(21)13-5-3-12(4-6-13)11-14-16(22)19(2)17(23)24-14/h3-6,11H,7-10H2,1-2H3
InChIKeyMMDUYKUKKYRJKO-UHFFFAOYSA-N
XLogP1.91
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(5E)-5-[[4-(3,4-dihydro-2H-quinoline-1-carbonyl)phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6207289
1-[4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 4762853
3-[4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]-1,3-thiazolidine-4-carboxylic acid
CID 4762852
(5E)-3-methyl-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1227392
propan-2-yl 4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoate
CID 4762802
(2R,4R)-4-hydroxy-1-[4-[(E)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 7657305
4-hydroxy-1-[4-[(Z)-(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 6207237
5-[(4-bromophenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1353884
(5Z)-5-[(4-iodophenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6285247
2-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methylidene]-4H-1,4-benzothiazin-3-one
CID 4307947
methyl 4-[[3-[4-(4-methylpiperazin-1-yl)-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 2912133
N-cyclohexyl-N-methyl-4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzamide
CID 4762820

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 3-methyl-5-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 4762896) is 3-methyl-5-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-methyl-5-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 3-methyl-5-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CN1CCN(C(=O)c2ccc(C=C3SC(=S)N(C)C3=O)cc2)CC1.
What is the InChIKey of 3-methyl-5-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is MMDUYKUKKYRJKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O2S2/c1-18-7-9-20(10-8-18)15(21)13-5-3-12(4-6-13)11-14-16(22)19(2)17(23)24-14/h3-6,11H,7-10H2,1-2H3.
What are the key properties of 3-methyl-5-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
3-methyl-5-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 361.49 g/mol, XLogP of 1.91, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 4762896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).