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

C16H13N3O4S — CID 2190711

IUPAC(5E)-3-ethyl-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCCN1C(=O)S/C(=C/c2cccn2-c2ccc([N+](=O)[O-])cc2)C1=O
InChIInChI=1S/C16H13N3O4S/c1-2-17-15(20)14(24-16(17)21)10-13-4-3-9-18(13)11-5-7-12(8-6-11)19(22)23/h3-10H,2H2,1H3/b14-10+
InChIKeyWWXIWDHMPMUXDV-GXDHUFHOSA-N
MW343.36 g/mol
LogP3.44
Rot. Bonds4

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

(5E)-3-ethyl-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 2190711) has the molecular formula C16H13N3O4S and a molecular weight of 343.36 g/mol. Its IUPAC name is (5E)-3-ethyl-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-3-ethyl-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID2190711
Molecular FormulaC16H13N3O4S
Molecular Weight343.36 g/mol
Exact Mass343.06
IUPAC Name(5E)-3-ethyl-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCCN1C(=O)S/C(=C/c2cccn2-c2ccc([N+](=O)[O-])cc2)C1=O
InChIInChI=1S/C16H13N3O4S/c1-2-17-15(20)14(24-16(17)21)10-13-4-3-9-18(13)11-5-7-12(8-6-11)19(22)23/h3-10H,2H2,1H3/b14-10+
InChIKeyWWXIWDHMPMUXDV-GXDHUFHOSA-N
XLogP3.44
TPSA85.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.36
LogP ≤ 53.44
H-Bond Donors ≤ 50
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'}

Analyze (5E)-3-ethyl-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[(5E)-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 2177974
(5E)-5-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione
CID 126073478
(5Z)-3-[(4-nitrophenyl)methyl]-5-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 6292574
4-[[(5E)-3-ethyl-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 126061846
N-(2-fluorophenyl)-2-[5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 3704742
(5Z)-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-3-(4-oxopentyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 142748584
(5Z)-5-[(1-methylpyrrol-2-yl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 126102943
(5E)-3-(2-methoxyethyl)-5-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126137806
(5Z)-3-(4-methylphenyl)-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one
CID 18807182
6-[(5Z)-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 6196345
methyl 4-[(5Z)-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
CID 142748614
(5Z)-3-[2-(4-methylphenyl)-2-oxoethyl]-5-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 2266791

Frequently Asked Questions

What is the IUPAC name of (5E)-3-ethyl-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-3-ethyl-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 2190711) is (5E)-3-ethyl-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-3-ethyl-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-3-ethyl-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione is CCN1C(=O)S/C(=C/c2cccn2-c2ccc([N+](=O)[O-])cc2)C1=O.
What is the InChIKey of (5E)-3-ethyl-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is WWXIWDHMPMUXDV-GXDHUFHOSA-N. The full InChI is InChI=1S/C16H13N3O4S/c1-2-17-15(20)14(24-16(17)21)10-13-4-3-9-18(13)11-5-7-12(8-6-11)19(22)23/h3-10H,2H2,1H3/b14-10+.
What are the key properties of (5E)-3-ethyl-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione?
(5E)-3-ethyl-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 343.36 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-ethyl-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 2190711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).