(5E)-5-[[1-(4-methoxyphenyl)pyrrol-3-yl]methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione

C22H17N3O5S — CID 50855810

IUPAC(5E)-5-[[1-(4-methoxyphenyl)pyrrol-3-yl]methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
SMILESCOc1ccc(-n2ccc(/C=C3/SC(=O)N(Cc4ccc([N+](=O)[O-])cc4)C3=O)c2)cc1
InChIInChI=1S/C22H17N3O5S/c1-30-19-8-6-17(7-9-19)23-11-10-16(13-23)12-20-21(26)24(22(27)31-20)14-15-2-4-18(5-3-15)25(28)29/h2-13H,14H2,1H3/b20-12+
InChIKeyIFJLXPWYRZDAEK-UDWIEESQSA-N
MW435.46 g/mol
LogP4.63
Rot. Bonds6

About (5E)-5-[[1-(4-methoxyphenyl)pyrrol-3-yl]methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione

(5E)-5-[[1-(4-methoxyphenyl)pyrrol-3-yl]methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 50855810) has the molecular formula C22H17N3O5S and a molecular weight of 435.46 g/mol. Its IUPAC name is (5E)-5-[[1-(4-methoxyphenyl)pyrrol-3-yl]methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[[1-(4-methoxyphenyl)pyrrol-3-yl]methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
PubChem CID50855810
Molecular FormulaC22H17N3O5S
Molecular Weight435.46 g/mol
Exact Mass435.09
IUPAC Name(5E)-5-[[1-(4-methoxyphenyl)pyrrol-3-yl]methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
SMILESCOc1ccc(-n2ccc(/C=C3/SC(=O)N(Cc4ccc([N+](=O)[O-])cc4)C3=O)c2)cc1
InChIInChI=1S/C22H17N3O5S/c1-30-19-8-6-17(7-9-19)23-11-10-16(13-23)12-20-21(26)24(22(27)31-20)14-15-2-4-18(5-3-15)25(28)29/h2-13H,14H2,1H3/b20-12+
InChIKeyIFJLXPWYRZDAEK-UDWIEESQSA-N
XLogP4.63
TPSA94.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.46
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

5-[(4-ethoxyphenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 4073795
methyl 4-[[3-[(4-nitrophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 4184428
(5E)-5-[(4-bromophenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 6346719
3-[(4-nitrophenyl)methyl]-5-(pyridin-4-ylmethylidene)-1,3-thiazolidine-2,4-dione
CID 3951875
5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 4995756
(5E)-5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124668526
(5Z)-3-benzyl-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1269046
(5Z)-5-[(1-methylpyrrol-2-yl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 126102943
N-(4-chlorophenyl)-2-[(5E)-5-[[1-(4-methoxyphenyl)pyrrol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 50855722
(5E)-5-[(3-methoxy-4-propoxyphenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 2720050
5-[(5-bromo-2-methoxyphenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 4064359
(5E)-3-[(3,4-dichlorophenyl)methyl]-5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 124666128

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[1-(4-methoxyphenyl)pyrrol-3-yl]methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[[1-(4-methoxyphenyl)pyrrol-3-yl]methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione (CID 50855810) is (5E)-5-[[1-(4-methoxyphenyl)pyrrol-3-yl]methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[[1-(4-methoxyphenyl)pyrrol-3-yl]methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[[1-(4-methoxyphenyl)pyrrol-3-yl]methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione is COc1ccc(-n2ccc(/C=C3/SC(=O)N(Cc4ccc([N+](=O)[O-])cc4)C3=O)c2)cc1.
What is the InChIKey of (5E)-5-[[1-(4-methoxyphenyl)pyrrol-3-yl]methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is IFJLXPWYRZDAEK-UDWIEESQSA-N. The full InChI is InChI=1S/C22H17N3O5S/c1-30-19-8-6-17(7-9-19)23-11-10-16(13-23)12-20-21(26)24(22(27)31-20)14-15-2-4-18(5-3-15)25(28)29/h2-13H,14H2,1H3/b20-12+.
What are the key properties of (5E)-5-[[1-(4-methoxyphenyl)pyrrol-3-yl]methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione?
(5E)-5-[[1-(4-methoxyphenyl)pyrrol-3-yl]methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 435.46 g/mol, XLogP of 4.63, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[1-(4-methoxyphenyl)pyrrol-3-yl]methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 50855810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).