(2E)-2-cyano-2-[(5Z)-3-(4-ethylphenyl)-5-[(4-morpholin-4-yl-3-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-propan-2-ylacetamide

C28H29N5O5S — CID 98391931

About (2E)-2-cyano-2-[(5Z)-3-(4-ethylphenyl)-5-[(4-morpholin-4-yl-3-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-propan-2-ylacetamide

(2E)-2-cyano-2-[(5Z)-3-(4-ethylphenyl)-5-[(4-morpholin-4-yl-3-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-propan-2-ylacetamide (PubChem CID 98391931) has the molecular formula C28H29N5O5S and a molecular weight of 547.64 g/mol. Its IUPAC name is (2E)-2-cyano-2-[(5Z)-3-(4-ethylphenyl)-5-[(4-morpholin-4-yl-3-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-propan-2-ylacetamide.

Molecular Properties

• Compound Name: (2E)-2-cyano-2-[(5Z)-3-(4-ethylphenyl)-5-[(4-morpholin-4-yl-3-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-propan-2-ylacetamide
• PubChem CID: 98391931
• Molecular Formula: C28H29N5O5S
• Molecular Weight: 547.64 g/mol
• Exact Mass: 547.19
• IUPAC Name: (2E)-2-cyano-2-[(5Z)-3-(4-ethylphenyl)-5-[(4-morpholin-4-yl-3-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-propan-2-ylacetamide
• SMILES: CCc1ccc(-n2c(=O)/c(=C/c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)s/c2=C(\C#N)C(=O)NC(C)C)cc1
• InChI: InChI=1S/C28H29N5O5S/c1-4-19-5-8-21(9-6-19)32-27(35)25(39-28(32)22(17-29)26(34)30-18(2)3)16-20-7-10-23(24(15-20)33(36)37)31-11-13-38-14-12-31/h5-10,15-16,18H,4,11-14H2,1-3H3,(H,30,34)/b25-16-,28-22+
• InChIKey: MMBYEJWCAFGYFS-VHGPSBKMSA-N
• XLogP: 2.23
• TPSA: 130.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.64
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E)-2-cyano-2-[(5Z)-3-(4-ethylphenyl)-5-[(4-morpholin-4-yl-3-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-propan-2-ylacetamide?

The IUPAC name of (2E)-2-cyano-2-[(5Z)-3-(4-ethylphenyl)-5-[(4-morpholin-4-yl-3-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-propan-2-ylacetamide (CID 98391931) is (2E)-2-cyano-2-[(5Z)-3-(4-ethylphenyl)-5-[(4-morpholin-4-yl-3-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-propan-2-ylacetamide.

What is the SMILES notation for (2E)-2-cyano-2-[(5Z)-3-(4-ethylphenyl)-5-[(4-morpholin-4-yl-3-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-propan-2-ylacetamide?

The canonical SMILES for (2E)-2-cyano-2-[(5Z)-3-(4-ethylphenyl)-5-[(4-morpholin-4-yl-3-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-propan-2-ylacetamide is CCc1ccc(-n2c(=O)/c(=C/c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)s/c2=C(\C#N)C(=O)NC(C)C)cc1.

What is the InChIKey of (2E)-2-cyano-2-[(5Z)-3-(4-ethylphenyl)-5-[(4-morpholin-4-yl-3-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-propan-2-ylacetamide?

The InChIKey is MMBYEJWCAFGYFS-VHGPSBKMSA-N. The full InChI is InChI=1S/C28H29N5O5S/c1-4-19-5-8-21(9-6-19)32-27(35)25(39-28(32)22(17-29)26(34)30-18(2)3)16-20-7-10-23(24(15-20)33(36)37)31-11-13-38-14-12-31/h5-10,15-16,18H,4,11-14H2,1-3H3,(H,30,34)/b25-16-,28-22+.

What are the key properties of (2E)-2-cyano-2-[(5Z)-3-(4-ethylphenyl)-5-[(4-morpholin-4-yl-3-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-propan-2-ylacetamide?

(2E)-2-cyano-2-[(5Z)-3-(4-ethylphenyl)-5-[(4-morpholin-4-yl-3-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-propan-2-ylacetamide has a molecular weight of 547.64 g/mol, XLogP of 2.23, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-cyano-2-[(5Z)-3-(4-ethylphenyl)-5-[(4-morpholin-4-yl-3-nitrophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-propan-2-ylacetamide is sourced from PubChem (CID 98391931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).