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

C16H13N3O4S — CID 1364131

IUPAC(5Z)-5-[[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCc1cc(/C=C2\SC(=O)NC2=O)c(C)n1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H13N3O4S/c1-9-6-11(7-14-15(20)17-16(21)24-14)10(2)18(9)12-4-3-5-13(8-12)19(22)23/h3-8H,1-2H3,(H,17,20,21)/b14-7-
InChIKeyBVNQEEDUGPGRTP-AUWJEWJLSA-N
MW343.36 g/mol
LogP3.33
Rot. Bonds3

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

(5Z)-5-[[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 1364131) has the molecular formula C16H13N3O4S and a molecular weight of 343.36 g/mol. Its IUPAC name is (5Z)-5-[[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID1364131
Molecular FormulaC16H13N3O4S
Molecular Weight343.36 g/mol
Exact Mass343.06
IUPAC Name(5Z)-5-[[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCc1cc(/C=C2\SC(=O)NC2=O)c(C)n1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H13N3O4S/c1-9-6-11(7-14-15(20)17-16(21)24-14)10(2)18(9)12-4-3-5-13(8-12)19(22)23/h3-8H,1-2H3,(H,17,20,21)/b14-7-
InChIKeyBVNQEEDUGPGRTP-AUWJEWJLSA-N
XLogP3.33
TPSA94.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.36
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', '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'}

Analyze (5Z)-5-[[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-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

(5Z)-2-(5-chloro-2-methylphenyl)imino-5-[[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one
CID 137121981
(5E)-5-[[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylidene]-3-phenyl-1,3-thiazolidine-2,4-dione
CID 1344117
(5E)-5-[[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 1321781
5-[[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 3121528
(5E)-5-[[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione
CID 126147157
(5E)-5-[[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylidene]-3-prop-2-enylimidazolidine-2,4-dione
CID 126132044
(5E)-5-[[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylidene]-1-pyridin-3-yl-1,3-diazinane-2,4,6-trione
CID 126236767
(5Z)-5-[[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 1109660
(5Z)-5-[[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 6154742
(5Z)-5-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylidene]-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 137034452
(5Z)-5-[[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-imino-1,3-thiazolidin-4-one
CID 154792494
(5E)-5-[[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylidene]-1-(2-methoxyethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 73254345

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 1364131) is (5Z)-5-[[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione is Cc1cc(/C=C2\SC(=O)NC2=O)c(C)n1-c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (5Z)-5-[[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is BVNQEEDUGPGRTP-AUWJEWJLSA-N. The full InChI is InChI=1S/C16H13N3O4S/c1-9-6-11(7-14-15(20)17-16(21)24-14)10(2)18(9)12-4-3-5-13(8-12)19(22)23/h3-8H,1-2H3,(H,17,20,21)/b14-7-.
What are the key properties of (5Z)-5-[[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 343.36 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 1364131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).