(5E)-5-[[4-(dimethylamino)-3-(1,1,4,4,7-pentamethyl-3H-isochromen-6-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione

C26H30N2O3S — CID 87929132

IUPAC(5E)-5-[[4-(dimethylamino)-3-(1,1,4,4,7-pentamethyl-3H-isochromen-6-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCc1cc2c(cc1-c1cc(/C=C3/SC(=O)NC3=O)ccc1N(C)C)C(C)(C)COC2(C)C
InChIInChI=1S/C26H30N2O3S/c1-15-10-20-19(25(2,3)14-31-26(20,4)5)13-17(15)18-11-16(8-9-21(18)28(6)7)12-22-23(29)27-24(30)32-22/h8-13H,14H2,1-7H3,(H,27,29,30)/b22-12+
InChIKeyVJXAZHCOELJLQX-WSDLNYQXSA-N
MW450.60 g/mol
LogP5.59
Rot. Bonds3

About (5E)-5-[[4-(dimethylamino)-3-(1,1,4,4,7-pentamethyl-3H-isochromen-6-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione

(5E)-5-[[4-(dimethylamino)-3-(1,1,4,4,7-pentamethyl-3H-isochromen-6-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 87929132) has the molecular formula C26H30N2O3S and a molecular weight of 450.60 g/mol. Its IUPAC name is (5E)-5-[[4-(dimethylamino)-3-(1,1,4,4,7-pentamethyl-3H-isochromen-6-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[[4-(dimethylamino)-3-(1,1,4,4,7-pentamethyl-3H-isochromen-6-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID87929132
Molecular FormulaC26H30N2O3S
Molecular Weight450.60 g/mol
Exact Mass450.20
IUPAC Name(5E)-5-[[4-(dimethylamino)-3-(1,1,4,4,7-pentamethyl-3H-isochromen-6-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCc1cc2c(cc1-c1cc(/C=C3/SC(=O)NC3=O)ccc1N(C)C)C(C)(C)COC2(C)C
InChIInChI=1S/C26H30N2O3S/c1-15-10-20-19(25(2,3)14-31-26(20,4)5)13-17(15)18-11-16(8-9-21(18)28(6)7)12-22-23(29)27-24(30)32-22/h8-13H,14H2,1-7H3,(H,27,29,30)/b22-12+
InChIKeyVJXAZHCOELJLQX-WSDLNYQXSA-N
XLogP5.59
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.60
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze (5E)-5-[[4-(dimethylamino)-3-(1,1,4,4,7-pentamethyl-3H-isochromen-6-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione with MolForge

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Related Compounds

(5Z)-5-[[4-(dimethylamino)-3-(1,4,4,6-tetramethyl-2-oxo-3H-quinolin-7-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 10310488
(5E)-5-[[4-(dimethylamino)-3-(1-ethyl-4,4,6-trimethyl-2-oxo-3H-quinolin-7-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 87891091
(5Z)-5-[[3-(3-ethyl-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-4-methylphenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 23560011
(5E)-5-[[3-fluoro-4-hydroxy-5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 87843043
(5Z)-5-[[3,4-dimethoxy-5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 22268310
5-[[3-methyl-4-[5,5,8,8-tetramethyl-3-(trifluoromethyl)-6,7-dihydronaphthalen-2-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 85051232
5-[[3-[5,5,8,8-tetramethyl-3-(trifluoromethyl)-6,7-dihydronaphthalen-2-yl]-4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 85071073
5-[[4-(ethylamino)-3-(1-ethyl-4,4,6-trimethyl-2-oxo-3H-quinolin-7-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 87888446
(5Z)-5-[[6-(3,3-dimethyl-2H-1-benzofuran-5-yl)naphthalen-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 58765606
4-(dimethylamino)-3-[3-(dimethylamino)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]benzaldehyde
CID 22041382
(5Z)-5-[(3-methyl-1-benzofuran-5-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 10264530
5-[[3-(1,4,4,6-tetramethyl-2-oxo-3H-quinolin-7-yl)-4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 86590247

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[4-(dimethylamino)-3-(1,1,4,4,7-pentamethyl-3H-isochromen-6-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[[4-(dimethylamino)-3-(1,1,4,4,7-pentamethyl-3H-isochromen-6-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 87929132) is (5E)-5-[[4-(dimethylamino)-3-(1,1,4,4,7-pentamethyl-3H-isochromen-6-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[[4-(dimethylamino)-3-(1,1,4,4,7-pentamethyl-3H-isochromen-6-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[[4-(dimethylamino)-3-(1,1,4,4,7-pentamethyl-3H-isochromen-6-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is Cc1cc2c(cc1-c1cc(/C=C3/SC(=O)NC3=O)ccc1N(C)C)C(C)(C)COC2(C)C.
What is the InChIKey of (5E)-5-[[4-(dimethylamino)-3-(1,1,4,4,7-pentamethyl-3H-isochromen-6-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is VJXAZHCOELJLQX-WSDLNYQXSA-N. The full InChI is InChI=1S/C26H30N2O3S/c1-15-10-20-19(25(2,3)14-31-26(20,4)5)13-17(15)18-11-16(8-9-21(18)28(6)7)12-22-23(29)27-24(30)32-22/h8-13H,14H2,1-7H3,(H,27,29,30)/b22-12+.
What are the key properties of (5E)-5-[[4-(dimethylamino)-3-(1,1,4,4,7-pentamethyl-3H-isochromen-6-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
(5E)-5-[[4-(dimethylamino)-3-(1,1,4,4,7-pentamethyl-3H-isochromen-6-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 450.60 g/mol, XLogP of 5.59, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[4-(dimethylamino)-3-(1,1,4,4,7-pentamethyl-3H-isochromen-6-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 87929132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).