(5E)-5-[(6-methyl-2-pyridinyl)methylidene]-3-[(2-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione

C17H13N3O4S — CID 124667200

IUPAC(5E)-5-[(6-methyl-2-pyridinyl)methylidene]-3-[(2-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
SMILESCc1cccc(/C=C2/SC(=O)N(Cc3ccccc3[N+](=O)[O-])C2=O)n1
InChIInChI=1S/C17H13N3O4S/c1-11-5-4-7-13(18-11)9-15-16(21)19(17(22)25-15)10-12-6-2-3-8-14(12)20(23)24/h2-9H,10H2,1H3/b15-9+
InChIKeyKSCRLCOOGIHWRA-OQLLNIDSSA-N
MW355.38 g/mol
LogP3.53
Rot. Bonds4

About (5E)-5-[(6-methyl-2-pyridinyl)methylidene]-3-[(2-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione

(5E)-5-[(6-methyl-2-pyridinyl)methylidene]-3-[(2-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 124667200) has the molecular formula C17H13N3O4S and a molecular weight of 355.38 g/mol. Its IUPAC name is (5E)-5-[(6-methyl-2-pyridinyl)methylidene]-3-[(2-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[(6-methyl-2-pyridinyl)methylidene]-3-[(2-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
PubChem CID124667200
Molecular FormulaC17H13N3O4S
Molecular Weight355.38 g/mol
Exact Mass355.06
IUPAC Name(5E)-5-[(6-methyl-2-pyridinyl)methylidene]-3-[(2-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
SMILESCc1cccc(/C=C2/SC(=O)N(Cc3ccccc3[N+](=O)[O-])C2=O)n1
InChIInChI=1S/C17H13N3O4S/c1-11-5-4-7-13(18-11)9-15-16(21)19(17(22)25-15)10-12-6-2-3-8-14(12)20(23)24/h2-9H,10H2,1H3/b15-9+
InChIKeyKSCRLCOOGIHWRA-OQLLNIDSSA-N
XLogP3.53
TPSA93.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.38
LogP ≤ 53.53
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

(5E)-3-[(2-nitrophenyl)methyl]-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 124667243
(5E)-5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-3-[(2-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124667235
(5E)-5-[(4-hydroxy-3-nitrophenyl)methylidene]-3-[(2-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 2719782
(5E)-3-[(2-nitrophenyl)methyl]-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 124667238
(5E)-3-[(2-nitrophenyl)methyl]-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 124667154
(5E)-5-[(4-hydroxy-3-nitrophenyl)methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione
CID 21376461
(5E)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-3-[(2-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124666777
5-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-[(2-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 4206075
(5E)-5-[(3,4-diethoxy-5-prop-2-enylphenyl)methylidene]-3-[(2-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124667107
4-[2,5-dimethyl-3-[(E)-[3-[(2-nitrophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid
CID 124667102
(5E)-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione
CID 21376465
(5E)-3-(naphthalen-1-ylmethyl)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 124652595

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(6-methyl-2-pyridinyl)methylidene]-3-[(2-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[(6-methyl-2-pyridinyl)methylidene]-3-[(2-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione (CID 124667200) is (5E)-5-[(6-methyl-2-pyridinyl)methylidene]-3-[(2-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[(6-methyl-2-pyridinyl)methylidene]-3-[(2-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[(6-methyl-2-pyridinyl)methylidene]-3-[(2-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione is Cc1cccc(/C=C2/SC(=O)N(Cc3ccccc3[N+](=O)[O-])C2=O)n1.
What is the InChIKey of (5E)-5-[(6-methyl-2-pyridinyl)methylidene]-3-[(2-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is KSCRLCOOGIHWRA-OQLLNIDSSA-N. The full InChI is InChI=1S/C17H13N3O4S/c1-11-5-4-7-13(18-11)9-15-16(21)19(17(22)25-15)10-12-6-2-3-8-14(12)20(23)24/h2-9H,10H2,1H3/b15-9+.
What are the key properties of (5E)-5-[(6-methyl-2-pyridinyl)methylidene]-3-[(2-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione?
(5E)-5-[(6-methyl-2-pyridinyl)methylidene]-3-[(2-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 355.38 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(6-methyl-2-pyridinyl)methylidene]-3-[(2-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 124667200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).