(2E)-2-[(5Z)-3-ethyl-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile

C19H19N3O4S — CID 2374837

IUPAC(2E)-2-[(5Z)-3-ethyl-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile
SMILESCCn1c(=O)/c(=C/c2ccc([N+](=O)[O-])cc2)s/c1=C(\C#N)C(=O)C(C)(C)C
InChIInChI=1S/C19H19N3O4S/c1-5-21-17(24)15(10-12-6-8-13(9-7-12)22(25)26)27-18(21)14(11-20)16(23)19(2,3)4/h6-10H,5H2,1-4H3/b15-10-,18-14+
InChIKeyIPCJXJPVSQQSIY-XYAOMVCZSA-N
MW385.45 g/mol
LogP1.96
Rot. Bonds4

About (2E)-2-[(5Z)-3-ethyl-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile

(2E)-2-[(5Z)-3-ethyl-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile (PubChem CID 2374837) has the molecular formula C19H19N3O4S and a molecular weight of 385.45 g/mol. Its IUPAC name is (2E)-2-[(5Z)-3-ethyl-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile.

Molecular Properties

Compound Name(2E)-2-[(5Z)-3-ethyl-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile
PubChem CID2374837
Molecular FormulaC19H19N3O4S
Molecular Weight385.45 g/mol
Exact Mass385.11
IUPAC Name(2E)-2-[(5Z)-3-ethyl-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile
SMILESCCn1c(=O)/c(=C/c2ccc([N+](=O)[O-])cc2)s/c1=C(\C#N)C(=O)C(C)(C)C
InChIInChI=1S/C19H19N3O4S/c1-5-21-17(24)15(10-12-6-8-13(9-7-12)22(25)26)27-18(21)14(11-20)16(23)19(2,3)4/h6-10H,5H2,1-4H3/b15-10-,18-14+
InChIKeyIPCJXJPVSQQSIY-XYAOMVCZSA-N
XLogP1.96
TPSA106.00 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 (2E)-2-[(5Z)-3-ethyl-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile?
The IUPAC name of (2E)-2-[(5Z)-3-ethyl-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile (CID 2374837) is (2E)-2-[(5Z)-3-ethyl-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile.
What is the SMILES notation for (2E)-2-[(5Z)-3-ethyl-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile?
The canonical SMILES for (2E)-2-[(5Z)-3-ethyl-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile is CCn1c(=O)/c(=C/c2ccc([N+](=O)[O-])cc2)s/c1=C(\C#N)C(=O)C(C)(C)C.
What is the InChIKey of (2E)-2-[(5Z)-3-ethyl-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile?
The InChIKey is IPCJXJPVSQQSIY-XYAOMVCZSA-N. The full InChI is InChI=1S/C19H19N3O4S/c1-5-21-17(24)15(10-12-6-8-13(9-7-12)22(25)26)27-18(21)14(11-20)16(23)19(2,3)4/h6-10H,5H2,1-4H3/b15-10-,18-14+.
What are the key properties of (2E)-2-[(5Z)-3-ethyl-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile?
(2E)-2-[(5Z)-3-ethyl-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile has a molecular weight of 385.45 g/mol, XLogP of 1.96, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(5Z)-3-ethyl-5-[(4-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-4,4-dimethyl-3-oxopentanenitrile is sourced from PubChem (CID 2374837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).