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

C16H13N3O4S — CID 126102943

IUPAC(5Z)-5-[(1-methylpyrrol-2-yl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
SMILESCn1cccc1/C=C1\SC(=O)N(Cc2ccc([N+](=O)[O-])cc2)C1=O
InChIInChI=1S/C16H13N3O4S/c1-17-8-2-3-13(17)9-14-15(20)18(16(21)24-14)10-11-4-6-12(7-5-11)19(22)23/h2-9H,10H2,1H3/b14-9-
InChIKeyLMTSWHFLLIXJRU-ZROIWOOFSA-N
MW343.36 g/mol
LogP3.17
Rot. Bonds4

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

(5Z)-5-[(1-methylpyrrol-2-yl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 126102943) has the molecular formula C16H13N3O4S and a molecular weight of 343.36 g/mol. Its IUPAC name is (5Z)-5-[(1-methylpyrrol-2-yl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[(1-methylpyrrol-2-yl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
PubChem CID126102943
Molecular FormulaC16H13N3O4S
Molecular Weight343.36 g/mol
Exact Mass343.06
IUPAC Name(5Z)-5-[(1-methylpyrrol-2-yl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
SMILESCn1cccc1/C=C1\SC(=O)N(Cc2ccc([N+](=O)[O-])cc2)C1=O
InChIInChI=1S/C16H13N3O4S/c1-17-8-2-3-13(17)9-14-15(20)18(16(21)24-14)10-11-4-6-12(7-5-11)19(22)23/h2-9H,10H2,1H3/b14-9-
InChIKeyLMTSWHFLLIXJRU-ZROIWOOFSA-N
XLogP3.17
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 ≤ 53.17
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'}

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Related Compounds

(5Z)-3-[(4-nitrophenyl)methyl]-5-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 6292574
(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
(5E)-5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124668526
(5E)-3-ethyl-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 2190711
5-(acridin-9-ylmethylidene)-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 74079361
(5E)-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 1283924
5-[(4-ethoxyphenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 4073795
5-[(1-methylpyrrol-2-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
CID 2938351
methyl 4-[[3-[(4-nitrophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 4184428
(5Z)-5-[(4-hydroxy-3-nitrophenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 6514869
(5E)-5-[[1-(4-methoxyphenyl)pyrrol-3-yl]methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 50855810

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(1-methylpyrrol-2-yl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[(1-methylpyrrol-2-yl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione (CID 126102943) is (5Z)-5-[(1-methylpyrrol-2-yl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[(1-methylpyrrol-2-yl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[(1-methylpyrrol-2-yl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione is Cn1cccc1/C=C1\SC(=O)N(Cc2ccc([N+](=O)[O-])cc2)C1=O.
What is the InChIKey of (5Z)-5-[(1-methylpyrrol-2-yl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is LMTSWHFLLIXJRU-ZROIWOOFSA-N. The full InChI is InChI=1S/C16H13N3O4S/c1-17-8-2-3-13(17)9-14-15(20)18(16(21)24-14)10-11-4-6-12(7-5-11)19(22)23/h2-9H,10H2,1H3/b14-9-.
What are the key properties of (5Z)-5-[(1-methylpyrrol-2-yl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[(1-methylpyrrol-2-yl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 343.36 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(1-methylpyrrol-2-yl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126102943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).