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

C18H20N2O6S — CID 126131597

IUPAC(5E)-3-(cyclohexylmethyl)-5-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCOc1cc([N+](=O)[O-])cc(/C=C2/SC(=O)N(CC3CCCCC3)C2=O)c1O
InChIInChI=1S/C18H20N2O6S/c1-26-14-9-13(20(24)25)7-12(16(14)21)8-15-17(22)19(18(23)27-15)10-11-5-3-2-4-6-11/h7-9,11,21H,2-6,10H2,1H3/b15-8+
InChIKeyLQAPFWJGMWNWEA-OVCLIPMQSA-N
MW392.43 g/mol
LogP3.93
Rot. Bonds5

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

(5E)-3-(cyclohexylmethyl)-5-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 126131597) has the molecular formula C18H20N2O6S and a molecular weight of 392.43 g/mol. Its IUPAC name is (5E)-3-(cyclohexylmethyl)-5-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-3-(cyclohexylmethyl)-5-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID126131597
Molecular FormulaC18H20N2O6S
Molecular Weight392.43 g/mol
Exact Mass392.10
IUPAC Name(5E)-3-(cyclohexylmethyl)-5-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCOc1cc([N+](=O)[O-])cc(/C=C2/SC(=O)N(CC3CCCCC3)C2=O)c1O
InChIInChI=1S/C18H20N2O6S/c1-26-14-9-13(20(24)25)7-12(16(14)21)8-15-17(22)19(18(23)27-15)10-11-5-3-2-4-6-11/h7-9,11,21H,2-6,10H2,1H3/b15-8+
InChIKeyLQAPFWJGMWNWEA-OVCLIPMQSA-N
XLogP3.93
TPSA109.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 53.93
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

(5E)-3-(cyclohexylmethyl)-5-[(2,4-dimethoxy-5-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126154719
(5E)-5-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
CID 126069943
(5E)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-(cyclohexylmethyl)-1,3-thiazolidine-2,4-dione
CID 126137588
(5E)-3-(2-cyclopentylethyl)-5-[(3-ethoxy-2-hydroxy-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2176959
(5E)-3-(cyclohexylmethyl)-5-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126143058
(5Z)-3-(cyclohexylmethyl)-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 6079167
(5E)-5-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 18773802
(5E)-3-(cyclohexylmethyl)-5-[(2,3-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126135295
(5E)-3-(cyclohexylmethyl)-5-[(3,4-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 6979074
4-[5-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 72655149
(5E)-5-[(3-bromo-5-chloro-2-hydroxyphenyl)methylidene]-3-(cyclohexylmethyl)-1,3-thiazolidine-2,4-dione
CID 126132682
(5E)-5-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 124664112

Frequently Asked Questions

What is the IUPAC name of (5E)-3-(cyclohexylmethyl)-5-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-3-(cyclohexylmethyl)-5-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione (CID 126131597) is (5E)-3-(cyclohexylmethyl)-5-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-3-(cyclohexylmethyl)-5-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-3-(cyclohexylmethyl)-5-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione is COc1cc([N+](=O)[O-])cc(/C=C2/SC(=O)N(CC3CCCCC3)C2=O)c1O.
What is the InChIKey of (5E)-3-(cyclohexylmethyl)-5-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is LQAPFWJGMWNWEA-OVCLIPMQSA-N. The full InChI is InChI=1S/C18H20N2O6S/c1-26-14-9-13(20(24)25)7-12(16(14)21)8-15-17(22)19(18(23)27-15)10-11-5-3-2-4-6-11/h7-9,11,21H,2-6,10H2,1H3/b15-8+.
What are the key properties of (5E)-3-(cyclohexylmethyl)-5-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione?
(5E)-3-(cyclohexylmethyl)-5-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 392.43 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-(cyclohexylmethyl)-5-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126131597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).