5-[[4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]phenyl]methylidene]-3-[(5-hydroxy-4-oxopyran-2-yl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one

C25H26N2O4S2 — CID 90949374

IUPAC5-[[4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]phenyl]methylidene]-3-[(5-hydroxy-4-oxopyran-2-yl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1C(=Cc2ccc(N3CC[C@H]4CCCC[C@@H]4C3)cc2)SC(=S)N1Cc1cc(=O)c(O)co1
InChIInChI=1S/C25H26N2O4S2/c28-21-12-20(31-15-22(21)29)14-27-24(30)23(33-25(27)32)11-16-5-7-19(8-6-16)26-10-9-17-3-1-2-4-18(17)13-26/h5-8,11-12,15,17-18,29H,1-4,9-10,13-14H2/t17-,18-/m1/s1
InChIKeyXCHBYQLHKQCEBS-QZTJIDSGSA-N
MW482.63 g/mol
LogP4.76
Rot. Bonds4

About 5-[[4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]phenyl]methylidene]-3-[(5-hydroxy-4-oxopyran-2-yl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one

5-[[4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]phenyl]methylidene]-3-[(5-hydroxy-4-oxopyran-2-yl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 90949374) has the molecular formula C25H26N2O4S2 and a molecular weight of 482.63 g/mol. Its IUPAC name is 5-[[4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]phenyl]methylidene]-3-[(5-hydroxy-4-oxopyran-2-yl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[[4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]phenyl]methylidene]-3-[(5-hydroxy-4-oxopyran-2-yl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID90949374
Molecular FormulaC25H26N2O4S2
Molecular Weight482.63 g/mol
Exact Mass482.13
IUPAC Name5-[[4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]phenyl]methylidene]-3-[(5-hydroxy-4-oxopyran-2-yl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1C(=Cc2ccc(N3CC[C@H]4CCCC[C@@H]4C3)cc2)SC(=S)N1Cc1cc(=O)c(O)co1
InChIInChI=1S/C25H26N2O4S2/c28-21-12-20(31-15-22(21)29)14-27-24(30)23(33-25(27)32)11-16-5-7-19(8-6-16)26-10-9-17-3-1-2-4-18(17)13-26/h5-8,11-12,15,17-18,29H,1-4,9-10,13-14H2/t17-,18-/m1/s1
InChIKeyXCHBYQLHKQCEBS-QZTJIDSGSA-N
XLogP4.76
TPSA73.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.63
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'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 5-[[4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]phenyl]methylidene]-3-[(5-hydroxy-4-oxopyran-2-yl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one with MolForge

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Related Compounds

3-[(5Z)-5-[[4-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 139939348
N-[2-[(5Z)-5-[[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethylsulfonyl]benzamide
CID 139939354
4-[5-[[4-(3-butylpiperidin-1-yl)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 54552861
4-[(5Z)-4-oxo-5-[[4-(3-pentylpyrrolidin-1-yl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 139939335
2-[(5Z)-4-oxo-5-[[4-(4-propylpiperidin-1-yl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 139939347
(5Z)-3-(2-phenylethyl)-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2186829
(5Z)-3-(2-cyclopentylethyl)-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6281369
(5E)-3-(2-cyclohexylethyl)-5-[(4-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1302241
5-(1,3-benzodioxol-5-ylmethylidene)-3-(2-cyclohexylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2929882
6-[(5E)-4-oxo-5-[(4-piperidin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate
CID 7912342
(5Z)-5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6281310
(5E)-5-[(4-ethylphenyl)methylidene]-3-(furan-2-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1319990

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]phenyl]methylidene]-3-[(5-hydroxy-4-oxopyran-2-yl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 5-[[4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]phenyl]methylidene]-3-[(5-hydroxy-4-oxopyran-2-yl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 90949374) is 5-[[4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]phenyl]methylidene]-3-[(5-hydroxy-4-oxopyran-2-yl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[[4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]phenyl]methylidene]-3-[(5-hydroxy-4-oxopyran-2-yl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[[4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]phenyl]methylidene]-3-[(5-hydroxy-4-oxopyran-2-yl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1C(=Cc2ccc(N3CC[C@H]4CCCC[C@@H]4C3)cc2)SC(=S)N1Cc1cc(=O)c(O)co1.
What is the InChIKey of 5-[[4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]phenyl]methylidene]-3-[(5-hydroxy-4-oxopyran-2-yl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is XCHBYQLHKQCEBS-QZTJIDSGSA-N. The full InChI is InChI=1S/C25H26N2O4S2/c28-21-12-20(31-15-22(21)29)14-27-24(30)23(33-25(27)32)11-16-5-7-19(8-6-16)26-10-9-17-3-1-2-4-18(17)13-26/h5-8,11-12,15,17-18,29H,1-4,9-10,13-14H2/t17-,18-/m1/s1.
What are the key properties of 5-[[4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]phenyl]methylidene]-3-[(5-hydroxy-4-oxopyran-2-yl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
5-[[4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]phenyl]methylidene]-3-[(5-hydroxy-4-oxopyran-2-yl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 482.63 g/mol, XLogP of 4.76, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]phenyl]methylidene]-3-[(5-hydroxy-4-oxopyran-2-yl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 90949374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).