(5Z)-5-[(4-hydroxy-3-nitrophenyl)methylidene]-3-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione

C18H19N3O6S — CID 126209292

IUPAC(5Z)-5-[(4-hydroxy-3-nitrophenyl)methylidene]-3-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione
SMILESC[C@@H]1CCCCN1C(=O)CN1C(=O)S/C(=C\c2ccc(O)c([N+](=O)[O-])c2)C1=O
InChIInChI=1S/C18H19N3O6S/c1-11-4-2-3-7-19(11)16(23)10-20-17(24)15(28-18(20)25)9-12-5-6-14(22)13(8-12)21(26)27/h5-6,8-9,11,22H,2-4,7,10H2,1H3/b15-9-/t11-/m1/s1
InChIKeyVYBDIAMMLGFJGJ-PDICVPPASA-N
MW405.43 g/mol
LogP2.74
Rot. Bonds4

About (5Z)-5-[(4-hydroxy-3-nitrophenyl)methylidene]-3-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione

(5Z)-5-[(4-hydroxy-3-nitrophenyl)methylidene]-3-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione (PubChem CID 126209292) has the molecular formula C18H19N3O6S and a molecular weight of 405.43 g/mol. Its IUPAC name is (5Z)-5-[(4-hydroxy-3-nitrophenyl)methylidene]-3-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[(4-hydroxy-3-nitrophenyl)methylidene]-3-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione
PubChem CID126209292
Molecular FormulaC18H19N3O6S
Molecular Weight405.43 g/mol
Exact Mass405.10
IUPAC Name(5Z)-5-[(4-hydroxy-3-nitrophenyl)methylidene]-3-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione
SMILESC[C@@H]1CCCCN1C(=O)CN1C(=O)S/C(=C\c2ccc(O)c([N+](=O)[O-])c2)C1=O
InChIInChI=1S/C18H19N3O6S/c1-11-4-2-3-7-19(11)16(23)10-20-17(24)15(28-18(20)25)9-12-5-6-14(22)13(8-12)21(26)27/h5-6,8-9,11,22H,2-4,7,10H2,1H3/b15-9-/t11-/m1/s1
InChIKeyVYBDIAMMLGFJGJ-PDICVPPASA-N
XLogP2.74
TPSA121.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.43
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]-5-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126215676
(5E)-5-[(4-hydroxy-3-nitrophenyl)methylidene]-3-(2-morpholin-4-yl-2-oxoethyl)-1,3-thiazolidine-2,4-dione
CID 124664121
(5Z)-5-[(3,4-diethoxyphenyl)methylidene]-3-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 126216294
5-[(4-hydroxy-3-nitrophenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 1316455
(5Z)-3-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]-5-[(5-methylthiophen-2-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126215798
(5Z)-5-[(4,5-dimethoxy-2-methylphenyl)methylidene]-3-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 126214738
(5Z)-5-[(4,5-dimethoxy-2-methylphenyl)methylidene]-3-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 126214735
(5Z)-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 126218992
(5Z)-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 126218994
(5E)-5-[(4-hydroxy-3-nitrophenyl)methylidene]-3-[(2-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 2719782
(5Z)-5-[(4-hydroxy-3-nitrophenyl)methylidene]-3-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 6514869
(5Z)-5-[(5-chloro-2,4-dimethoxyphenyl)methylidene]-3-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 126216076

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(4-hydroxy-3-nitrophenyl)methylidene]-3-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[(4-hydroxy-3-nitrophenyl)methylidene]-3-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione (CID 126209292) is (5Z)-5-[(4-hydroxy-3-nitrophenyl)methylidene]-3-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[(4-hydroxy-3-nitrophenyl)methylidene]-3-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[(4-hydroxy-3-nitrophenyl)methylidene]-3-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione is C[C@@H]1CCCCN1C(=O)CN1C(=O)S/C(=C\c2ccc(O)c([N+](=O)[O-])c2)C1=O.
What is the InChIKey of (5Z)-5-[(4-hydroxy-3-nitrophenyl)methylidene]-3-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is VYBDIAMMLGFJGJ-PDICVPPASA-N. The full InChI is InChI=1S/C18H19N3O6S/c1-11-4-2-3-7-19(11)16(23)10-20-17(24)15(28-18(20)25)9-12-5-6-14(22)13(8-12)21(26)27/h5-6,8-9,11,22H,2-4,7,10H2,1H3/b15-9-/t11-/m1/s1.
What are the key properties of (5Z)-5-[(4-hydroxy-3-nitrophenyl)methylidene]-3-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[(4-hydroxy-3-nitrophenyl)methylidene]-3-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 405.43 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(4-hydroxy-3-nitrophenyl)methylidene]-3-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126209292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).