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

C19H22N2O6S — CID 126154719

IUPAC(5E)-3-(cyclohexylmethyl)-5-[(2,4-dimethoxy-5-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCOc1cc(OC)c([N+](=O)[O-])cc1/C=C1/SC(=O)N(CC2CCCCC2)C1=O
InChIInChI=1S/C19H22N2O6S/c1-26-15-10-16(27-2)14(21(24)25)8-13(15)9-17-18(22)20(19(23)28-17)11-12-6-4-3-5-7-12/h8-10,12H,3-7,11H2,1-2H3/b17-9+
InChIKeyZCOIACUYOTUIPV-RQZCQDPDSA-N
MW406.46 g/mol
LogP4.23
Rot. Bonds6

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

(5E)-3-(cyclohexylmethyl)-5-[(2,4-dimethoxy-5-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 126154719) has the molecular formula C19H22N2O6S and a molecular weight of 406.46 g/mol. Its IUPAC name is (5E)-3-(cyclohexylmethyl)-5-[(2,4-dimethoxy-5-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-3-(cyclohexylmethyl)-5-[(2,4-dimethoxy-5-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID126154719
Molecular FormulaC19H22N2O6S
Molecular Weight406.46 g/mol
Exact Mass406.12
IUPAC Name(5E)-3-(cyclohexylmethyl)-5-[(2,4-dimethoxy-5-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCOc1cc(OC)c([N+](=O)[O-])cc1/C=C1/SC(=O)N(CC2CCCCC2)C1=O
InChIInChI=1S/C19H22N2O6S/c1-26-15-10-16(27-2)14(21(24)25)8-13(15)9-17-18(22)20(19(23)28-17)11-12-6-4-3-5-7-12/h8-10,12H,3-7,11H2,1-2H3/b17-9+
InChIKeyZCOIACUYOTUIPV-RQZCQDPDSA-N
XLogP4.23
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 54.23
H-Bond Donors ≤ 50
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-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126131597
2-[(5E)-5-[(2,4-dimethoxy-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 126130215
(5E)-3-(cyclohexylmethyl)-5-[(2,3-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126135295
(5E)-5-[(2-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-3-(cyclohexylmethyl)-1,3-thiazolidine-2,4-dione
CID 126137588
(5E)-3-(cyclohexylmethyl)-5-[(3,4-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 6979074
(5Z)-3-(cyclohexylmethyl)-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 6079167
(5E)-3-(cyclohexylmethyl)-5-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126143058
(5E)-3-(cyclohexylmethyl)-5-[(3-methoxy-2-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126139717
(5E)-3-(cyclohexylmethyl)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126152754
(5E)-3-(cyclohexylmethyl)-5-[(2,4-diethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126131647
2-[(5E)-5-[(2,4-dimethoxy-5-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide
CID 126226909
2-[[5-bromo-4-[(E)-[3-(cyclohexylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]benzonitrile
CID 126138515

Frequently Asked Questions

What is the IUPAC name of (5E)-3-(cyclohexylmethyl)-5-[(2,4-dimethoxy-5-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-3-(cyclohexylmethyl)-5-[(2,4-dimethoxy-5-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione (CID 126154719) is (5E)-3-(cyclohexylmethyl)-5-[(2,4-dimethoxy-5-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-3-(cyclohexylmethyl)-5-[(2,4-dimethoxy-5-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-3-(cyclohexylmethyl)-5-[(2,4-dimethoxy-5-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione is COc1cc(OC)c([N+](=O)[O-])cc1/C=C1/SC(=O)N(CC2CCCCC2)C1=O.
What is the InChIKey of (5E)-3-(cyclohexylmethyl)-5-[(2,4-dimethoxy-5-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is ZCOIACUYOTUIPV-RQZCQDPDSA-N. The full InChI is InChI=1S/C19H22N2O6S/c1-26-15-10-16(27-2)14(21(24)25)8-13(15)9-17-18(22)20(19(23)28-17)11-12-6-4-3-5-7-12/h8-10,12H,3-7,11H2,1-2H3/b17-9+.
What are the key properties of (5E)-3-(cyclohexylmethyl)-5-[(2,4-dimethoxy-5-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione?
(5E)-3-(cyclohexylmethyl)-5-[(2,4-dimethoxy-5-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 406.46 g/mol, XLogP of 4.23, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-(cyclohexylmethyl)-5-[(2,4-dimethoxy-5-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126154719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).