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

C24H24N2O3S — CID 71957482

IUPAC3-benzyl-5-[[4-(4-methylpiperidine-1-carbonyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCC1CCN(C(=O)c2ccc(C=C3SC(=O)N(Cc4ccccc4)C3=O)cc2)CC1
InChIInChI=1S/C24H24N2O3S/c1-17-11-13-25(14-12-17)22(27)20-9-7-18(8-10-20)15-21-23(28)26(24(29)30-21)16-19-5-3-2-4-6-19/h2-10,15,17H,11-14,16H2,1H3
InChIKeyVVTZFPSZWNGMLE-UHFFFAOYSA-N
MW420.53 g/mol
LogP4.80
Rot. Bonds4

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

3-benzyl-5-[[4-(4-methylpiperidine-1-carbonyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 71957482) has the molecular formula C24H24N2O3S and a molecular weight of 420.53 g/mol. Its IUPAC name is 3-benzyl-5-[[4-(4-methylpiperidine-1-carbonyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name3-benzyl-5-[[4-(4-methylpiperidine-1-carbonyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID71957482
Molecular FormulaC24H24N2O3S
Molecular Weight420.53 g/mol
Exact Mass420.15
IUPAC Name3-benzyl-5-[[4-(4-methylpiperidine-1-carbonyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCC1CCN(C(=O)c2ccc(C=C3SC(=O)N(Cc4ccccc4)C3=O)cc2)CC1
InChIInChI=1S/C24H24N2O3S/c1-17-11-13-25(14-12-17)22(27)20-9-7-18(8-10-20)15-21-23(28)26(24(29)30-21)16-19-5-3-2-4-6-19/h2-10,15,17H,11-14,16H2,1H3
InChIKeyVVTZFPSZWNGMLE-UHFFFAOYSA-N
XLogP4.80
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.53
LogP ≤ 54.80
H-Bond Donors ≤ 50
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

ethyl 1-[4-[(Z)-(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzoyl]piperidine-4-carboxylate
CID 42871349
3-benzyl-5-[[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 71955988
(5Z)-3-[(3-fluorophenyl)methyl]-5-[[3-(4-methylpiperidine-1-carbonyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 42871379
3-[(3-fluorophenyl)methyl]-5-[[4-(pyrrolidine-1-carbonyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 71958204
ethyl 4-[4-[[3-[(3-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoyl]piperazine-1-carboxylate
CID 71957611
(5Z)-3-[(4-fluorophenyl)methyl]-5-[[4-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 42871396
3-benzyl-5-[(4-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1351149
3-[(3-chlorophenyl)methyl]-5-[[4-[4-(3-methoxyphenyl)piperazine-1-carbonyl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 75140281
4-[[4-[(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid
CID 1232058
1-[4-[[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]benzoyl]piperidine-4-carboxamide
CID 4207555
(5Z)-3-benzyl-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1269046
3-benzyl-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 2874189

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-[[4-(4-methylpiperidine-1-carbonyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 3-benzyl-5-[[4-(4-methylpiperidine-1-carbonyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 71957482) is 3-benzyl-5-[[4-(4-methylpiperidine-1-carbonyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 3-benzyl-5-[[4-(4-methylpiperidine-1-carbonyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 3-benzyl-5-[[4-(4-methylpiperidine-1-carbonyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is CC1CCN(C(=O)c2ccc(C=C3SC(=O)N(Cc4ccccc4)C3=O)cc2)CC1.
What is the InChIKey of 3-benzyl-5-[[4-(4-methylpiperidine-1-carbonyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is VVTZFPSZWNGMLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O3S/c1-17-11-13-25(14-12-17)22(27)20-9-7-18(8-10-20)15-21-23(28)26(24(29)30-21)16-19-5-3-2-4-6-19/h2-10,15,17H,11-14,16H2,1H3.
What are the key properties of 3-benzyl-5-[[4-(4-methylpiperidine-1-carbonyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
3-benzyl-5-[[4-(4-methylpiperidine-1-carbonyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 420.53 g/mol, XLogP of 4.80, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-[[4-(4-methylpiperidine-1-carbonyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 71957482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).