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

C19H13N3O4S — CID 67698541

IUPAC4-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,5-dione
SMILESO=C1NC(=Cc2cn(Cc3ccc([N+](=O)[O-])cc3)c3ccccc23)C(=O)S1
InChIInChI=1S/C19H13N3O4S/c23-18-16(20-19(24)27-18)9-13-11-21(17-4-2-1-3-15(13)17)10-12-5-7-14(8-6-12)22(25)26/h1-9,11H,10H2,(H,20,24)
InChIKeyXCMOAUPKQHIZRN-UHFFFAOYSA-N
MW379.40 g/mol
LogP3.92
Rot. Bonds4

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

4-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,5-dione (PubChem CID 67698541) has the molecular formula C19H13N3O4S and a molecular weight of 379.40 g/mol. Its IUPAC name is 4-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,5-dione.

Molecular Properties

Compound Name4-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,5-dione
PubChem CID67698541
Molecular FormulaC19H13N3O4S
Molecular Weight379.40 g/mol
Exact Mass379.06
IUPAC Name4-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,5-dione
SMILESO=C1NC(=Cc2cn(Cc3ccc([N+](=O)[O-])cc3)c3ccccc23)C(=O)S1
InChIInChI=1S/C19H13N3O4S/c23-18-16(20-19(24)27-18)9-13-11-21(17-4-2-1-3-15(13)17)10-12-5-7-14(8-6-12)22(25)26/h1-9,11H,10H2,(H,20,24)
InChIKeyXCMOAUPKQHIZRN-UHFFFAOYSA-N
XLogP3.92
TPSA94.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.40
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(5Z)-5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]imidazolidine-2,4-dione
CID 45138065
(5E)-3-(3-chlorophenyl)-5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]imidazolidine-2,4-dione
CID 44713962
(5E)-5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50872226
(5E)-3-(4-chlorophenyl)-5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]imidazolidine-2,4-dione
CID 126252642
1-[(4-nitrophenyl)methyl]indole-3-carbaldehyde
CID 883381
5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1328991
(5E)-3-(4-chlorophenyl)-5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50872871
(5Z)-3-[4-(dimethylamino)phenyl]-5-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126349358
4-[[1-[(4-fluorophenyl)methyl]indol-4-yl]methylidene]-1,3-thiazolidine-2,5-dione
CID 67698980
(5E)-5-[[1-[(3-nitrophenyl)methyl]indol-3-yl]methylidene]-3-phenylimidazolidine-2,4-dione
CID 2584504
(5E)-3-[(4-fluorophenyl)methyl]-5-[[1-[(3-nitrophenyl)methyl]indol-3-yl]methylidene]imidazolidine-2,4-dione
CID 126025581
5-nitro-6-[(E)-2-[1-[(4-nitrophenyl)methyl]indol-3-yl]ethenyl]-1H-pyrimidine-2,4-dione
CID 126331362

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,5-dione?
The IUPAC name of 4-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,5-dione (CID 67698541) is 4-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,5-dione.
What is the SMILES notation for 4-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,5-dione?
The canonical SMILES for 4-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,5-dione is O=C1NC(=Cc2cn(Cc3ccc([N+](=O)[O-])cc3)c3ccccc23)C(=O)S1.
What is the InChIKey of 4-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,5-dione?
The InChIKey is XCMOAUPKQHIZRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N3O4S/c23-18-16(20-19(24)27-18)9-13-11-21(17-4-2-1-3-15(13)17)10-12-5-7-14(8-6-12)22(25)26/h1-9,11H,10H2,(H,20,24).
What are the key properties of 4-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,5-dione?
4-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,5-dione has a molecular weight of 379.40 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,5-dione is sourced from PubChem (CID 67698541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).