(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

C26H29N3O3S — CID 87891091

IUPAC(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
SMILESCCN1C(=O)CC(C)(C)c2cc(C)c(-c3cc(/C=C4/SC(=O)NC4=O)ccc3N(C)C)cc21
InChIInChI=1S/C26H29N3O3S/c1-7-29-21-13-17(15(2)10-19(21)26(3,4)14-23(29)30)18-11-16(8-9-20(18)28(5)6)12-22-24(31)27-25(32)33-22/h8-13H,7,14H2,1-6H3,(H,27,31,32)/b22-12+
InChIKeyNBTOFQXOPMRLOR-WSDLNYQXSA-N
MW463.60 g/mol
LogP5.09
Rot. Bonds4

About (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

(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 (PubChem CID 87891091) has the molecular formula C26H29N3O3S and a molecular weight of 463.60 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID87891091
Molecular FormulaC26H29N3O3S
Molecular Weight463.60 g/mol
Exact Mass463.19
IUPAC Name(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
SMILESCCN1C(=O)CC(C)(C)c2cc(C)c(-c3cc(/C=C4/SC(=O)NC4=O)ccc3N(C)C)cc21
InChIInChI=1S/C26H29N3O3S/c1-7-29-21-13-17(15(2)10-19(21)26(3,4)14-23(29)30)18-11-16(8-9-20(18)28(5)6)12-22-24(31)27-25(32)33-22/h8-13H,7,14H2,1-6H3,(H,27,31,32)/b22-12+
InChIKeyNBTOFQXOPMRLOR-WSDLNYQXSA-N
XLogP5.09
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.60
LogP ≤ 55.09
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-ethyl-4,4,6-trimethyl-2-oxo-3H-quinolin-7-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
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
(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
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
(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
5-[[3-(1-benzyl-3,3,5-trimethyl-2-oxoindol-6-yl)-4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 85330283
(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
4-(dimethylamino)-3-[3-(dimethylamino)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]benzaldehyde
CID 22041382
5-[[3-(8-methoxyimino-3,5,5-trimethyl-6,7-dihydronaphthalen-2-yl)-4-(trifluoromethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 85075591
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCN1C(=O)CC(C)(C)c2cc(C)c(-c3cc(/C=C4/SC(=O)NC4=O)ccc3N(C)C)cc21.
What is the InChIKey of (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?
The InChIKey is NBTOFQXOPMRLOR-WSDLNYQXSA-N. The full InChI is InChI=1S/C26H29N3O3S/c1-7-29-21-13-17(15(2)10-19(21)26(3,4)14-23(29)30)18-11-16(8-9-20(18)28(5)6)12-22-24(31)27-25(32)33-22/h8-13H,7,14H2,1-6H3,(H,27,31,32)/b22-12+.
What are the key properties of (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?
(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 has a molecular weight of 463.60 g/mol, XLogP of 5.09, 4 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-ethyl-4,4,6-trimethyl-2-oxo-3H-quinolin-7-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 87891091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).