(5E)-5-[[1-[(3-nitrophenyl)methyl]indol-3-yl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione

C22H17N3O4S — CID 126105638

IUPAC(5E)-5-[[1-[(3-nitrophenyl)methyl]indol-3-yl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
SMILESC=CCN1C(=O)S/C(=C/c2cn(Cc3cccc([N+](=O)[O-])c3)c3ccccc23)C1=O
InChIInChI=1S/C22H17N3O4S/c1-2-10-24-21(26)20(30-22(24)27)12-16-14-23(19-9-4-3-8-18(16)19)13-15-6-5-7-17(11-15)25(28)29/h2-9,11-12,14H,1,10,13H2/b20-12+
InChIKeyKWXBWDKEOSSEGE-UDWIEESQSA-N
MW419.46 g/mol
LogP4.82
Rot. Bonds6

About (5E)-5-[[1-[(3-nitrophenyl)methyl]indol-3-yl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione

(5E)-5-[[1-[(3-nitrophenyl)methyl]indol-3-yl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione (PubChem CID 126105638) has the molecular formula C22H17N3O4S and a molecular weight of 419.46 g/mol. Its IUPAC name is (5E)-5-[[1-[(3-nitrophenyl)methyl]indol-3-yl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[[1-[(3-nitrophenyl)methyl]indol-3-yl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
PubChem CID126105638
Molecular FormulaC22H17N3O4S
Molecular Weight419.46 g/mol
Exact Mass419.09
IUPAC Name(5E)-5-[[1-[(3-nitrophenyl)methyl]indol-3-yl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
SMILESC=CCN1C(=O)S/C(=C/c2cn(Cc3cccc([N+](=O)[O-])c3)c3ccccc23)C1=O
InChIInChI=1S/C22H17N3O4S/c1-2-10-24-21(26)20(30-22(24)27)12-16-14-23(19-9-4-3-8-18(16)19)13-15-6-5-7-17(11-15)25(28)29/h2-9,11-12,14H,1,10,13H2/b20-12+
InChIKeyKWXBWDKEOSSEGE-UDWIEESQSA-N
XLogP4.82
TPSA85.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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

2-[3-[[3-[(3-nitrophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]acetamide
CID 3887685
(5E)-3-(4-chlorophenyl)-5-[[1-[(3-nitrophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126195915
5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1328991
5-[(1-benzylindol-3-yl)methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2921697
3-[[3-[(E)-(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]methyl]benzoate
CID 7319924
(5E)-5-[(1-methylindol-3-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
CID 1301236
(5Z)-5-[(2-fluorophenyl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 1324462
methyl 5-[[(5E)-5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]furan-2-carboxylate
CID 126392435
N-(3-chlorophenyl)-2-[(5Z)-5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 126166785
(5E)-5-[[3,5-diiodo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
CID 126075231
3-[[3-[(3-ethyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]methyl]benzoic acid
CID 4233302
(5E)-2-(4-fluorophenyl)imino-5-[[1-[(3-nitrophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidin-4-one
CID 135641124

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[1-[(3-nitrophenyl)methyl]indol-3-yl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[[1-[(3-nitrophenyl)methyl]indol-3-yl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione (CID 126105638) is (5E)-5-[[1-[(3-nitrophenyl)methyl]indol-3-yl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[[1-[(3-nitrophenyl)methyl]indol-3-yl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[[1-[(3-nitrophenyl)methyl]indol-3-yl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione is C=CCN1C(=O)S/C(=C/c2cn(Cc3cccc([N+](=O)[O-])c3)c3ccccc23)C1=O.
What is the InChIKey of (5E)-5-[[1-[(3-nitrophenyl)methyl]indol-3-yl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione?
The InChIKey is KWXBWDKEOSSEGE-UDWIEESQSA-N. The full InChI is InChI=1S/C22H17N3O4S/c1-2-10-24-21(26)20(30-22(24)27)12-16-14-23(19-9-4-3-8-18(16)19)13-15-6-5-7-17(11-15)25(28)29/h2-9,11-12,14H,1,10,13H2/b20-12+.
What are the key properties of (5E)-5-[[1-[(3-nitrophenyl)methyl]indol-3-yl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione?
(5E)-5-[[1-[(3-nitrophenyl)methyl]indol-3-yl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione has a molecular weight of 419.46 g/mol, XLogP of 4.82, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[1-[(3-nitrophenyl)methyl]indol-3-yl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126105638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).