(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-3-[(7-hydroxy-2-oxochromen-4-yl)methyl]-1,3-thiazolidine-2,4-dione

C22H18N2O5S — CID 53232118

IUPAC(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-3-[(7-hydroxy-2-oxochromen-4-yl)methyl]-1,3-thiazolidine-2,4-dione
SMILESCN(C)c1ccc(/C=C2\SC(=O)N(Cc3cc(=O)oc4cc(O)ccc34)C2=O)cc1
InChIInChI=1S/C22H18N2O5S/c1-23(2)15-5-3-13(4-6-15)9-19-21(27)24(22(28)30-19)12-14-10-20(26)29-18-11-16(25)7-8-17(14)18/h3-11,25H,12H2,1-2H3/b19-9-
InChIKeyJOEDFZABNULHBK-OCKHKDLRSA-N
MW422.46 g/mol
LogP3.80
Rot. Bonds4

About (5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-3-[(7-hydroxy-2-oxochromen-4-yl)methyl]-1,3-thiazolidine-2,4-dione

(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-3-[(7-hydroxy-2-oxochromen-4-yl)methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 53232118) has the molecular formula C22H18N2O5S and a molecular weight of 422.46 g/mol. Its IUPAC name is (5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-3-[(7-hydroxy-2-oxochromen-4-yl)methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-3-[(7-hydroxy-2-oxochromen-4-yl)methyl]-1,3-thiazolidine-2,4-dione
PubChem CID53232118
Molecular FormulaC22H18N2O5S
Molecular Weight422.46 g/mol
Exact Mass422.09
IUPAC Name(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-3-[(7-hydroxy-2-oxochromen-4-yl)methyl]-1,3-thiazolidine-2,4-dione
SMILESCN(C)c1ccc(/C=C2\SC(=O)N(Cc3cc(=O)oc4cc(O)ccc34)C2=O)cc1
InChIInChI=1S/C22H18N2O5S/c1-23(2)15-5-3-13(4-6-15)9-19-21(27)24(22(28)30-19)12-14-10-20(26)29-18-11-16(25)7-8-17(14)18/h3-11,25H,12H2,1-2H3/b19-9-
InChIKeyJOEDFZABNULHBK-OCKHKDLRSA-N
XLogP3.80
TPSA91.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 53.80
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': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(5Z)-5-[(3-bromophenyl)methylidene]-3-[(7-hydroxy-2-oxochromen-4-yl)methyl]-1,3-thiazolidine-2,4-dione
CID 53232115
(5Z)-3-[(6-chloro-2-oxochromen-4-yl)methyl]-5-[(4-chlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 155812185
(5E)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 124640711
3-benzyl-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 2874189
5-[[4-(dimethylamino)phenyl]methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 1307443
4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-7-hydroxychromen-2-one
CID 15683779
methyl 5-[[(5E)-5-[[4-(dimethylamino)phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
CID 124549239
3-[(2-fluorophenyl)methyl]-5-[(4-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 73462941
(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 177382559
3-benzyl-5-[(4-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1351149
(5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 1499332
(5Z)-3-[(2S)-3-(3,6-dichlorocarbazol-9-yl)-2-hydroxypropyl]-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 2256691

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-3-[(7-hydroxy-2-oxochromen-4-yl)methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-3-[(7-hydroxy-2-oxochromen-4-yl)methyl]-1,3-thiazolidine-2,4-dione (CID 53232118) is (5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-3-[(7-hydroxy-2-oxochromen-4-yl)methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-3-[(7-hydroxy-2-oxochromen-4-yl)methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-3-[(7-hydroxy-2-oxochromen-4-yl)methyl]-1,3-thiazolidine-2,4-dione is CN(C)c1ccc(/C=C2\SC(=O)N(Cc3cc(=O)oc4cc(O)ccc34)C2=O)cc1.
What is the InChIKey of (5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-3-[(7-hydroxy-2-oxochromen-4-yl)methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is JOEDFZABNULHBK-OCKHKDLRSA-N. The full InChI is InChI=1S/C22H18N2O5S/c1-23(2)15-5-3-13(4-6-15)9-19-21(27)24(22(28)30-19)12-14-10-20(26)29-18-11-16(25)7-8-17(14)18/h3-11,25H,12H2,1-2H3/b19-9-.
What are the key properties of (5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-3-[(7-hydroxy-2-oxochromen-4-yl)methyl]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-3-[(7-hydroxy-2-oxochromen-4-yl)methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 422.46 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-3-[(7-hydroxy-2-oxochromen-4-yl)methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 53232118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).