(5Z)-5-[(8-methyl-2-piperidin-1-ylquinolin-3-yl)methylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C27H27N3OS2 — CID 23473515

IUPAC(5Z)-5-[(8-methyl-2-piperidin-1-ylquinolin-3-yl)methylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1cccc2cc(/C=C3\SC(=S)N(C(C)c4ccccc4)C3=O)c(N3CCCCC3)nc12
InChIInChI=1S/C27H27N3OS2/c1-18-10-9-13-21-16-22(25(28-24(18)21)29-14-7-4-8-15-29)17-23-26(31)30(27(32)33-23)19(2)20-11-5-3-6-12-20/h3,5-6,9-13,16-17,19H,4,7-8,14-15H2,1-2H3/b23-17-
InChIKeyFLJLJWQQAQJVBV-QJOMJCCJSA-N
MW473.67 g/mol
LogP6.50
Rot. Bonds4

About (5Z)-5-[(8-methyl-2-piperidin-1-ylquinolin-3-yl)methylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[(8-methyl-2-piperidin-1-ylquinolin-3-yl)methylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 23473515) has the molecular formula C27H27N3OS2 and a molecular weight of 473.67 g/mol. Its IUPAC name is (5Z)-5-[(8-methyl-2-piperidin-1-ylquinolin-3-yl)methylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(8-methyl-2-piperidin-1-ylquinolin-3-yl)methylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID23473515
Molecular FormulaC27H27N3OS2
Molecular Weight473.67 g/mol
Exact Mass473.16
IUPAC Name(5Z)-5-[(8-methyl-2-piperidin-1-ylquinolin-3-yl)methylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1cccc2cc(/C=C3\SC(=S)N(C(C)c4ccccc4)C3=O)c(N3CCCCC3)nc12
InChIInChI=1S/C27H27N3OS2/c1-18-10-9-13-21-16-22(25(28-24(18)21)29-14-7-4-8-15-29)17-23-26(31)30(27(32)33-23)19(2)20-11-5-3-6-12-20/h3,5-6,9-13,16-17,19H,4,7-8,14-15H2,1-2H3/b23-17-
InChIKeyFLJLJWQQAQJVBV-QJOMJCCJSA-N
XLogP6.50
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.67
LogP ≤ 56.50
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

(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-butan-2-yl-5-[(8-methyl-2-morpholin-4-ylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 23473547
(5Z)-3-[(4-methylphenyl)methyl]-5-[(8-methyl-2-piperidin-1-ylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 23473514
(5Z)-3-(3-ethoxypropyl)-5-[(8-methyl-2-piperidin-1-ylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 23473510
(5E)-5-(naphthalen-1-ylmethylidene)-3-[(1S)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2131925
5-[(7-methyl-4-oxo-2-pyrrolidin-1-ylpyrido[1,2-a]pyrimidin-3-yl)methylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3340172
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
1-[3-[(Z)-(3-cyclopentyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-8-methylquinolin-2-yl]piperidine-4-carboxamide
CID 23473838
(5E)-5-[(2-chlorophenyl)methylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5293179
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
2-[(E)-[4-oxo-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 43861766
(5Z)-3-benzyl-5-[(2-piperidin-1-ylquinolin-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 23473457

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(8-methyl-2-piperidin-1-ylquinolin-3-yl)methylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[(8-methyl-2-piperidin-1-ylquinolin-3-yl)methylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 23473515) is (5Z)-5-[(8-methyl-2-piperidin-1-ylquinolin-3-yl)methylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(8-methyl-2-piperidin-1-ylquinolin-3-yl)methylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[(8-methyl-2-piperidin-1-ylquinolin-3-yl)methylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1cccc2cc(/C=C3\SC(=S)N(C(C)c4ccccc4)C3=O)c(N3CCCCC3)nc12.
What is the InChIKey of (5Z)-5-[(8-methyl-2-piperidin-1-ylquinolin-3-yl)methylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is FLJLJWQQAQJVBV-QJOMJCCJSA-N. The full InChI is InChI=1S/C27H27N3OS2/c1-18-10-9-13-21-16-22(25(28-24(18)21)29-14-7-4-8-15-29)17-23-26(31)30(27(32)33-23)19(2)20-11-5-3-6-12-20/h3,5-6,9-13,16-17,19H,4,7-8,14-15H2,1-2H3/b23-17-.
What are the key properties of (5Z)-5-[(8-methyl-2-piperidin-1-ylquinolin-3-yl)methylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[(8-methyl-2-piperidin-1-ylquinolin-3-yl)methylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 473.67 g/mol, XLogP of 6.50, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(8-methyl-2-piperidin-1-ylquinolin-3-yl)methylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 23473515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).