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

C17H18N2O4S — CID 9447798

IUPAC(2Z,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(4-methyl-3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
SMILESCc1ccc(/C=c2\s/c(=C\C(=O)C(C)(C)C)[nH]c2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C17H18N2O4S/c1-10-5-6-11(7-12(10)19(22)23)8-13-16(21)18-15(24-13)9-14(20)17(2,3)4/h5-9H,1-4H3,(H,18,21)/b13-8-,15-9-
InChIKeySDZUSPWRLCTYET-GBUMRVLUSA-N
MW346.41 g/mol
LogP1.88
Rot. Bonds3

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

(2Z,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(4-methyl-3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 9447798) has the molecular formula C17H18N2O4S and a molecular weight of 346.41 g/mol. Its IUPAC name is (2Z,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(4-methyl-3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2Z,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(4-methyl-3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
PubChem CID9447798
Molecular FormulaC17H18N2O4S
Molecular Weight346.41 g/mol
Exact Mass346.10
IUPAC Name(2Z,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(4-methyl-3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
SMILESCc1ccc(/C=c2\s/c(=C\C(=O)C(C)(C)C)[nH]c2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C17H18N2O4S/c1-10-5-6-11(7-12(10)19(22)23)8-13-16(21)18-15(24-13)9-14(20)17(2,3)4/h5-9H,1-4H3,(H,18,21)/b13-8-,15-9-
InChIKeySDZUSPWRLCTYET-GBUMRVLUSA-N
XLogP1.88
TPSA93.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 51.88
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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Frequently Asked Questions

What is the IUPAC name of (2Z,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(4-methyl-3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (2Z,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(4-methyl-3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one (CID 9447798) is (2Z,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(4-methyl-3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (2Z,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(4-methyl-3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (2Z,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(4-methyl-3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one is Cc1ccc(/C=c2\s/c(=C\C(=O)C(C)(C)C)[nH]c2=O)cc1[N+](=O)[O-].
What is the InChIKey of (2Z,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(4-methyl-3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one?
The InChIKey is SDZUSPWRLCTYET-GBUMRVLUSA-N. The full InChI is InChI=1S/C17H18N2O4S/c1-10-5-6-11(7-12(10)19(22)23)8-13-16(21)18-15(24-13)9-14(20)17(2,3)4/h5-9H,1-4H3,(H,18,21)/b13-8-,15-9-.
What are the key properties of (2Z,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(4-methyl-3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one?
(2Z,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(4-methyl-3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 346.41 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,5Z)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(4-methyl-3-nitrophenyl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 9447798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).