(NE)-N-[(5Z)-5-[(3-methoxy-4-pentoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide

C23H26N2O5S3 — CID 6299383

About (NE)-N-[(5Z)-5-[(3-methoxy-4-pentoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide

(NE)-N-[(5Z)-5-[(3-methoxy-4-pentoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide (PubChem CID 6299383) has the molecular formula C23H26N2O5S3 and a molecular weight of 506.67 g/mol. Its IUPAC name is (NE)-N-[(5Z)-5-[(3-methoxy-4-pentoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide.

Molecular Properties

• Compound Name: (NE)-N-[(5Z)-5-[(3-methoxy-4-pentoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide
• PubChem CID: 6299383
• Molecular Formula: C23H26N2O5S3
• Molecular Weight: 506.67 g/mol
• Exact Mass: 506.10
• IUPAC Name: (NE)-N-[(5Z)-5-[(3-methoxy-4-pentoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide
• SMILES: C=CCN1C(=O)/C(=C/c2ccc(OCCCCC)c(OC)c2)S/C1=N/S(=O)(=O)c1cccs1
• InChI: InChI=1S/C23H26N2O5S3/c1-4-6-7-13-30-18-11-10-17(15-19(18)29-3)16-20-22(26)25(12-5-2)23(32-20)24-33(27,28)21-9-8-14-31-21/h5,8-11,14-16H,2,4,6-7,12-13H2,1,3H3/b20-16-,24-23+
• InChIKey: CBUXXALGXLMKHW-MCLTZNTQSA-N
• XLogP: 5.17
• TPSA: 85.27 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.67
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[(5Z)-5-[(3-methoxy-4-pentoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide?

The IUPAC name of (NE)-N-[(5Z)-5-[(3-methoxy-4-pentoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide (CID 6299383) is (NE)-N-[(5Z)-5-[(3-methoxy-4-pentoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide.

What is the SMILES notation for (NE)-N-[(5Z)-5-[(3-methoxy-4-pentoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide?

The canonical SMILES for (NE)-N-[(5Z)-5-[(3-methoxy-4-pentoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide is C=CCN1C(=O)/C(=C/c2ccc(OCCCCC)c(OC)c2)S/C1=N/S(=O)(=O)c1cccs1.

What is the InChIKey of (NE)-N-[(5Z)-5-[(3-methoxy-4-pentoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide?

The InChIKey is CBUXXALGXLMKHW-MCLTZNTQSA-N. The full InChI is InChI=1S/C23H26N2O5S3/c1-4-6-7-13-30-18-11-10-17(15-19(18)29-3)16-20-22(26)25(12-5-2)23(32-20)24-33(27,28)21-9-8-14-31-21/h5,8-11,14-16H,2,4,6-7,12-13H2,1,3H3/b20-16-,24-23+.

What are the key properties of (NE)-N-[(5Z)-5-[(3-methoxy-4-pentoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide?

(NE)-N-[(5Z)-5-[(3-methoxy-4-pentoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide has a molecular weight of 506.67 g/mol, XLogP of 5.17, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (NE)-N-[(5Z)-5-[(3-methoxy-4-pentoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]thiophene-2-sulfonamide is sourced from PubChem (CID 6299383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).