5-[[4-(2-cyclohexylbutoxy)-3-nitrophenyl]methylidene]-1,3-thiazolidine-2,4-dione

C40H48N4O10S2 — CID 159529420

IUPAC5-[[4-(2-cyclohexylbutoxy)-3-nitrophenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCCC(COc1ccc(C=C2SC(=O)NC2=O)cc1[N+](=O)[O-])C1CCCCC1.CCC(COc1ccc(C=C2SC(=O)NC2=O)cc1[N+](=O)[O-])C1CCCCC1
InChIInChI=1S/2C20H24N2O5S/c2*1-2-14(15-6-4-3-5-7-15)12-27-17-9-8-13(10-16(17)22(25)26)11-18-19(23)21-20(24)28-18/h2*8-11,14-15H,2-7,12H2,1H3,(H,21,23,24)
InChIKeyMCULFEYMKBMKPN-UHFFFAOYSA-N
MW808.98 g/mol
LogP9.81
Rot. Bonds14

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

5-[[4-(2-cyclohexylbutoxy)-3-nitrophenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 159529420) has the molecular formula C40H48N4O10S2 and a molecular weight of 808.98 g/mol. Its IUPAC name is 5-[[4-(2-cyclohexylbutoxy)-3-nitrophenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[4-(2-cyclohexylbutoxy)-3-nitrophenyl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID159529420
Molecular FormulaC40H48N4O10S2
Molecular Weight808.98 g/mol
Exact Mass808.28
IUPAC Name5-[[4-(2-cyclohexylbutoxy)-3-nitrophenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCCC(COc1ccc(C=C2SC(=O)NC2=O)cc1[N+](=O)[O-])C1CCCCC1.CCC(COc1ccc(C=C2SC(=O)NC2=O)cc1[N+](=O)[O-])C1CCCCC1
InChIInChI=1S/2C20H24N2O5S/c2*1-2-14(15-6-4-3-5-7-15)12-27-17-9-8-13(10-16(17)22(25)26)11-18-19(23)21-20(24)28-18/h2*8-11,14-15H,2-7,12H2,1H3,(H,21,23,24)
InChIKeyMCULFEYMKBMKPN-UHFFFAOYSA-N
XLogP9.81
TPSA197.08 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500808.98
LogP ≤ 59.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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

5-[[4-(2-cyclohexylpropoxy)-3-methylphenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 158310283
5-[[3-chloro-4-(1-cyclohexylpropoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 173036243
methyl 4-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-nitrophenoxy]methyl]benzoate
CID 162657840
(5E)-5-[(4-chloro-3-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1379699
5-[(4-methoxy-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4580566
(5E)-5-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 6524395
(5E)-5-[(3,4-diethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 71296821
5-[[4-(2-cyclohexylethoxy)-3-nitrophenyl]methylidene]-1,3-diazinane-2,4,6-trione;ethane
CID 145432901
(5Z)-5-[[4-(2-cyclohexylethoxy)-3-methylphenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 46836609
5-[(3-fluoro-4-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 71378270
(5Z)-5-[[4-(3-cyclohexylpropoxy)-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 46836959
[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenyl] 3-cyclopentylpropanoate
CID 137405325

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(2-cyclohexylbutoxy)-3-nitrophenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[4-(2-cyclohexylbutoxy)-3-nitrophenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 159529420) is 5-[[4-(2-cyclohexylbutoxy)-3-nitrophenyl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[4-(2-cyclohexylbutoxy)-3-nitrophenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[4-(2-cyclohexylbutoxy)-3-nitrophenyl]methylidene]-1,3-thiazolidine-2,4-dione is CCC(COc1ccc(C=C2SC(=O)NC2=O)cc1[N+](=O)[O-])C1CCCCC1.CCC(COc1ccc(C=C2SC(=O)NC2=O)cc1[N+](=O)[O-])C1CCCCC1.
What is the InChIKey of 5-[[4-(2-cyclohexylbutoxy)-3-nitrophenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is MCULFEYMKBMKPN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H24N2O5S/c2*1-2-14(15-6-4-3-5-7-15)12-27-17-9-8-13(10-16(17)22(25)26)11-18-19(23)21-20(24)28-18/h2*8-11,14-15H,2-7,12H2,1H3,(H,21,23,24).
What are the key properties of 5-[[4-(2-cyclohexylbutoxy)-3-nitrophenyl]methylidene]-1,3-thiazolidine-2,4-dione?
5-[[4-(2-cyclohexylbutoxy)-3-nitrophenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 808.98 g/mol, XLogP of 9.81, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(2-cyclohexylbutoxy)-3-nitrophenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 159529420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).