(5E)-5-[(4-hydroxy-3-nitrophenyl)methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione

C21H14N2O5S — CID 21376461

IUPAC(5E)-5-[(4-hydroxy-3-nitrophenyl)methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione
SMILESO=C1S/C(=C/c2ccc(O)c([N+](=O)[O-])c2)C(=O)N1Cc1cccc2ccccc12
InChIInChI=1S/C21H14N2O5S/c24-18-9-8-13(10-17(18)23(27)28)11-19-20(25)22(21(26)29-19)12-15-6-3-5-14-4-1-2-7-16(14)15/h1-11,24H,12H2/b19-11+
InChIKeyKHSLKHUEFYGORV-YBFXNURJSA-N
MW406.42 g/mol
LogP4.69
Rot. Bonds4

About (5E)-5-[(4-hydroxy-3-nitrophenyl)methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione

(5E)-5-[(4-hydroxy-3-nitrophenyl)methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione (PubChem CID 21376461) has the molecular formula C21H14N2O5S and a molecular weight of 406.42 g/mol. Its IUPAC name is (5E)-5-[(4-hydroxy-3-nitrophenyl)methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[(4-hydroxy-3-nitrophenyl)methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione
PubChem CID21376461
Molecular FormulaC21H14N2O5S
Molecular Weight406.42 g/mol
Exact Mass406.06
IUPAC Name(5E)-5-[(4-hydroxy-3-nitrophenyl)methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione
SMILESO=C1S/C(=C/c2ccc(O)c([N+](=O)[O-])c2)C(=O)N1Cc1cccc2ccccc12
InChIInChI=1S/C21H14N2O5S/c24-18-9-8-13(10-17(18)23(27)28)11-19-20(25)22(21(26)29-19)12-15-6-3-5-14-4-1-2-7-16(14)15/h1-11,24H,12H2/b19-11+
InChIKeyKHSLKHUEFYGORV-YBFXNURJSA-N
XLogP4.69
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.42
LogP ≤ 54.69
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

(5E)-5-[(4-hydroxy-3-nitrophenyl)methylidene]-3-[(2-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 2719782
2-[[(5E)-5-[(4-hydroxy-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile
CID 126179581
5-[(4-hydroxy-3-nitrophenyl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 4066563
(5Z)-5-[(4-hydroxy-3-nitrophenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 6514869
5-[(4-hydroxy-3-nitrophenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 1316455
(5E)-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione
CID 21376465
5-[(4-methylphenyl)methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione
CID 3486613
(5Z)-5-[(4-hydroxy-3-nitrophenyl)methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2291610
(5E)-5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-3-[(2-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124667235
(5E)-3-(naphthalen-1-ylmethyl)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 124652595
(5E)-3-(naphthalen-1-ylmethyl)-5-[(5-nitrofuran-2-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 21376655
(5E)-3-[(2-nitrophenyl)methyl]-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 124667243

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(4-hydroxy-3-nitrophenyl)methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[(4-hydroxy-3-nitrophenyl)methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione (CID 21376461) is (5E)-5-[(4-hydroxy-3-nitrophenyl)methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[(4-hydroxy-3-nitrophenyl)methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[(4-hydroxy-3-nitrophenyl)methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione is O=C1S/C(=C/c2ccc(O)c([N+](=O)[O-])c2)C(=O)N1Cc1cccc2ccccc12.
What is the InChIKey of (5E)-5-[(4-hydroxy-3-nitrophenyl)methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione?
The InChIKey is KHSLKHUEFYGORV-YBFXNURJSA-N. The full InChI is InChI=1S/C21H14N2O5S/c24-18-9-8-13(10-17(18)23(27)28)11-19-20(25)22(21(26)29-19)12-15-6-3-5-14-4-1-2-7-16(14)15/h1-11,24H,12H2/b19-11+.
What are the key properties of (5E)-5-[(4-hydroxy-3-nitrophenyl)methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione?
(5E)-5-[(4-hydroxy-3-nitrophenyl)methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 406.42 g/mol, XLogP of 4.69, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(4-hydroxy-3-nitrophenyl)methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 21376461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).