(2E,5E)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidin-4-one

C16H16N2O4S — CID 6388843

IUPAC(2E,5E)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
SMILESCC(C)(C)C(=O)/C=c1\[nH]c(=O)/c(=C\c2ccc([N+](=O)[O-])cc2)s1
InChIInChI=1S/C16H16N2O4S/c1-16(2,3)13(19)9-14-17-15(20)12(23-14)8-10-4-6-11(7-5-10)18(21)22/h4-9H,1-3H3,(H,17,20)/b12-8+,14-9+
InChIKeyGDRUBESOIVYUGF-MXOVAJDFSA-N
MW332.38 g/mol
LogP1.57
Rot. Bonds3

About (2E,5E)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidin-4-one

(2E,5E)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 6388843) has the molecular formula C16H16N2O4S and a molecular weight of 332.38 g/mol. Its IUPAC name is (2E,5E)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2E,5E)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
PubChem CID6388843
Molecular FormulaC16H16N2O4S
Molecular Weight332.38 g/mol
Exact Mass332.08
IUPAC Name(2E,5E)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
SMILESCC(C)(C)C(=O)/C=c1\[nH]c(=O)/c(=C\c2ccc([N+](=O)[O-])cc2)s1
InChIInChI=1S/C16H16N2O4S/c1-16(2,3)13(19)9-14-17-15(20)12(23-14)8-10-4-6-11(7-5-10)18(21)22/h4-9H,1-3H3,(H,17,20)/b12-8+,14-9+
InChIKeyGDRUBESOIVYUGF-MXOVAJDFSA-N
XLogP1.57
TPSA93.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2Z,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(4-methyl-3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
CID 9447798
(2Z,5E)-5-[(4-chloro-3-nitrophenyl)methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-1,3-thiazolidin-4-one
CID 2700331
4-[(E)-[(2E)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 9447781
4-[(E)-[(2E)-2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzonitrile
CID 6388830
methyl 4-[[2-(3,3-dimethyl-2-oxobutylidene)-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoate
CID 4882547
5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-1,3-thiazolidin-4-one
CID 4224004
(2Z,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(4-propoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 6215409
(2E,5E)-2-(3,3-dimethyl-2-oxobutylidene)-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one
CID 6218877
(2Z,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one
CID 74766269
2-(3,3-dimethyl-2-oxobutylidene)-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one
CID 4849580
2-(3,3-dimethyl-2-oxobutylidene)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 71902885
(2E,5E)-2-(3,3-dimethyl-2-oxobutylidene)-5-(naphthalen-1-ylmethylidene)-1,3-thiazolidin-4-one
CID 7973041

Frequently Asked Questions

What is the IUPAC name of (2E,5E)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (2E,5E)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidin-4-one (CID 6388843) is (2E,5E)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (2E,5E)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (2E,5E)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidin-4-one is CC(C)(C)C(=O)/C=c1\[nH]c(=O)/c(=C\c2ccc([N+](=O)[O-])cc2)s1.
What is the InChIKey of (2E,5E)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidin-4-one?
The InChIKey is GDRUBESOIVYUGF-MXOVAJDFSA-N. The full InChI is InChI=1S/C16H16N2O4S/c1-16(2,3)13(19)9-14-17-15(20)12(23-14)8-10-4-6-11(7-5-10)18(21)22/h4-9H,1-3H3,(H,17,20)/b12-8+,14-9+.
What are the key properties of (2E,5E)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidin-4-one?
(2E,5E)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 332.38 g/mol, XLogP of 1.57, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5E)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 6388843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).