(5Z)-3-(furan-2-ylmethyl)-5-[[8-methyl-2-(4-methylpiperidin-1-yl)quinolin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C25H25N3O2S2 — CID 23473638

IUPAC(5Z)-3-(furan-2-ylmethyl)-5-[[8-methyl-2-(4-methylpiperidin-1-yl)quinolin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1cccc2cc(/C=C3\SC(=S)N(Cc4ccco4)C3=O)c(N3CCC(C)CC3)nc12
InChIInChI=1S/C25H25N3O2S2/c1-16-8-10-27(11-9-16)23-19(13-18-6-3-5-17(2)22(18)26-23)14-21-24(29)28(25(31)32-21)15-20-7-4-12-30-20/h3-7,12-14,16H,8-11,15H2,1-2H3/b21-14-
InChIKeyRKYADYARETYVSI-STZFKDTASA-N
MW463.63 g/mol
LogP5.77
Rot. Bonds4

About (5Z)-3-(furan-2-ylmethyl)-5-[[8-methyl-2-(4-methylpiperidin-1-yl)quinolin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-3-(furan-2-ylmethyl)-5-[[8-methyl-2-(4-methylpiperidin-1-yl)quinolin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 23473638) has the molecular formula C25H25N3O2S2 and a molecular weight of 463.63 g/mol. Its IUPAC name is (5Z)-3-(furan-2-ylmethyl)-5-[[8-methyl-2-(4-methylpiperidin-1-yl)quinolin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-(furan-2-ylmethyl)-5-[[8-methyl-2-(4-methylpiperidin-1-yl)quinolin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID23473638
Molecular FormulaC25H25N3O2S2
Molecular Weight463.63 g/mol
Exact Mass463.14
IUPAC Name(5Z)-3-(furan-2-ylmethyl)-5-[[8-methyl-2-(4-methylpiperidin-1-yl)quinolin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1cccc2cc(/C=C3\SC(=S)N(Cc4ccco4)C3=O)c(N3CCC(C)CC3)nc12
InChIInChI=1S/C25H25N3O2S2/c1-16-8-10-27(11-9-16)23-19(13-18-6-3-5-17(2)22(18)26-23)14-21-24(29)28(25(31)32-21)15-20-7-4-12-30-20/h3-7,12-14,16H,8-11,15H2,1-2H3/b21-14-
InChIKeyRKYADYARETYVSI-STZFKDTASA-N
XLogP5.77
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.63
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

Analyze (5Z)-3-(furan-2-ylmethyl)-5-[[8-methyl-2-(4-methylpiperidin-1-yl)quinolin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one with MolForge

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Related Compounds

(5Z)-3-[(4-fluorophenyl)methyl]-5-[[8-methyl-2-(4-methylpiperidin-1-yl)quinolin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 23473643
(5Z)-3-[(4-methylphenyl)methyl]-5-[(8-methyl-2-piperidin-1-ylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 23473514
3-(furan-2-ylmethyl)-5-[[7-methyl-2-(4-methylpiperidin-1-yl)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2911545
ethyl 1-[3-[(Z)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-8-methylquinolin-2-yl]piperidine-4-carboxylate
CID 23473716
1-[8-methyl-3-[(Z)-[3-(2-methylpropyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]quinolin-2-yl]piperidine-4-carboxamide
CID 23473833
ethyl 1-[3-[(Z)-(3-hexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-8-methylquinolin-2-yl]piperidine-4-carboxylate
CID 23473710
(5Z)-5-[(8-methyl-2-piperidin-1-ylquinolin-3-yl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 23473520
(5Z)-3-(3-ethoxypropyl)-5-[(8-methyl-2-piperidin-1-ylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 23473510
(5Z)-3-(3-methoxypropyl)-5-[(8-methyl-2-morpholin-4-ylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 23473556
(5Z)-5-[[2-(4-methylpiperidin-1-yl)quinolin-3-yl]methylidene]-3-(oxolan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 23473609
3-(furan-2-ylmethyl)-5-[[4-(4-methylphenyl)sulfonyl-5-(4-methylpiperidin-1-yl)-1,3-oxazol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3784167
ethyl 1-[8-methyl-3-[(Z)-[4-oxo-3-(3-phenylpropyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]quinolin-2-yl]piperidine-4-carboxylate
CID 23473723

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-(furan-2-ylmethyl)-5-[[8-methyl-2-(4-methylpiperidin-1-yl)quinolin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-3-(furan-2-ylmethyl)-5-[[8-methyl-2-(4-methylpiperidin-1-yl)quinolin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 23473638) is (5Z)-3-(furan-2-ylmethyl)-5-[[8-methyl-2-(4-methylpiperidin-1-yl)quinolin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-3-(furan-2-ylmethyl)-5-[[8-methyl-2-(4-methylpiperidin-1-yl)quinolin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-3-(furan-2-ylmethyl)-5-[[8-methyl-2-(4-methylpiperidin-1-yl)quinolin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1cccc2cc(/C=C3\SC(=S)N(Cc4ccco4)C3=O)c(N3CCC(C)CC3)nc12.
What is the InChIKey of (5Z)-3-(furan-2-ylmethyl)-5-[[8-methyl-2-(4-methylpiperidin-1-yl)quinolin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is RKYADYARETYVSI-STZFKDTASA-N. The full InChI is InChI=1S/C25H25N3O2S2/c1-16-8-10-27(11-9-16)23-19(13-18-6-3-5-17(2)22(18)26-23)14-21-24(29)28(25(31)32-21)15-20-7-4-12-30-20/h3-7,12-14,16H,8-11,15H2,1-2H3/b21-14-.
What are the key properties of (5Z)-3-(furan-2-ylmethyl)-5-[[8-methyl-2-(4-methylpiperidin-1-yl)quinolin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-3-(furan-2-ylmethyl)-5-[[8-methyl-2-(4-methylpiperidin-1-yl)quinolin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 463.63 g/mol, XLogP of 5.77, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-(furan-2-ylmethyl)-5-[[8-methyl-2-(4-methylpiperidin-1-yl)quinolin-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 23473638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).