2-[5-[2-chloro-3-(4-nitrophenyl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoate

C17H14ClN2O5S2- — CID 4075170

About 2-[5-[2-chloro-3-(4-nitrophenyl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoate

2-[5-[2-chloro-3-(4-nitrophenyl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoate (PubChem CID 4075170) has the molecular formula C17H14ClN2O5S2- and a molecular weight of 425.90 g/mol. Its IUPAC name is 2-[5-[2-chloro-3-(4-nitrophenyl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoate.

Molecular Properties

• Compound Name: 2-[5-[2-chloro-3-(4-nitrophenyl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoate
• PubChem CID: 4075170
• Molecular Formula: C17H14ClN2O5S2-
• Molecular Weight: 425.90 g/mol
• Exact Mass: 425.00
• IUPAC Name: 2-[5-[2-chloro-3-(4-nitrophenyl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoate
• SMILES: CC(C)C(C(=O)[O-])N1C(=O)C(=CC(Cl)=Cc2ccc([N+](=O)[O-])cc2)SC1=S
• InChI: InChI=1S/C17H15ClN2O5S2/c1-9(2)14(16(22)23)19-15(21)13(27-17(19)26)8-11(18)7-10-3-5-12(6-4-10)20(24)25/h3-9,14H,1-2H3,(H,22,23)/p-1
• InChIKey: PRYFAIRNMBRKEO-UHFFFAOYSA-M
• XLogP: 2.69
• TPSA: 103.58 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.90
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-chloro-3-(4-nitrophenyl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoate?

The IUPAC name of 2-[5-[2-chloro-3-(4-nitrophenyl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoate (CID 4075170) is 2-[5-[2-chloro-3-(4-nitrophenyl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoate.

What is the SMILES notation for 2-[5-[2-chloro-3-(4-nitrophenyl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoate?

The canonical SMILES for 2-[5-[2-chloro-3-(4-nitrophenyl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoate is CC(C)C(C(=O)[O-])N1C(=O)C(=CC(Cl)=Cc2ccc([N+](=O)[O-])cc2)SC1=S.

What is the InChIKey of 2-[5-[2-chloro-3-(4-nitrophenyl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoate?

The InChIKey is PRYFAIRNMBRKEO-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H15ClN2O5S2/c1-9(2)14(16(22)23)19-15(21)13(27-17(19)26)8-11(18)7-10-3-5-12(6-4-10)20(24)25/h3-9,14H,1-2H3,(H,22,23)/p-1.

What are the key properties of 2-[5-[2-chloro-3-(4-nitrophenyl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoate?

2-[5-[2-chloro-3-(4-nitrophenyl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoate has a molecular weight of 425.90 g/mol, XLogP of 2.69, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[2-chloro-3-(4-nitrophenyl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoate is sourced from PubChem (CID 4075170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).