(NE)-4-chloro-N-[(5Z)-5-[(3-methoxy-4-octoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide

C28H33ClN2O5S2 — CID 6067648

About (NE)-4-chloro-N-[(5Z)-5-[(3-methoxy-4-octoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide

(NE)-4-chloro-N-[(5Z)-5-[(3-methoxy-4-octoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide (PubChem CID 6067648) has the molecular formula C28H33ClN2O5S2 and a molecular weight of 577.17 g/mol. Its IUPAC name is (NE)-4-chloro-N-[(5Z)-5-[(3-methoxy-4-octoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide.

Molecular Properties

• Compound Name: (NE)-4-chloro-N-[(5Z)-5-[(3-methoxy-4-octoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide
• PubChem CID: 6067648
• Molecular Formula: C28H33ClN2O5S2
• Molecular Weight: 577.17 g/mol
• Exact Mass: 576.15
• IUPAC Name: (NE)-4-chloro-N-[(5Z)-5-[(3-methoxy-4-octoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide
• SMILES: C=CCN1C(=O)/C(=C/c2ccc(OCCCCCCCC)c(OC)c2)S/C1=N/S(=O)(=O)c1ccc(Cl)cc1
• InChI: InChI=1S/C28H33ClN2O5S2/c1-4-6-7-8-9-10-18-36-24-16-11-21(19-25(24)35-3)20-26-27(32)31(17-5-2)28(37-26)30-38(33,34)23-14-12-22(29)13-15-23/h5,11-16,19-20H,2,4,6-10,17-18H2,1,3H3/b26-20-,30-28+
• InChIKey: FBNLEVPCCWLPLS-QTASNMFZSA-N
• XLogP: 6.94
• TPSA: 85.27 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.17
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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)-4-chloro-N-[(5Z)-5-[(3-methoxy-4-octoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide?

The IUPAC name of (NE)-4-chloro-N-[(5Z)-5-[(3-methoxy-4-octoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide (CID 6067648) is (NE)-4-chloro-N-[(5Z)-5-[(3-methoxy-4-octoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide.

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

The canonical SMILES for (NE)-4-chloro-N-[(5Z)-5-[(3-methoxy-4-octoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide is C=CCN1C(=O)/C(=C/c2ccc(OCCCCCCCC)c(OC)c2)S/C1=N/S(=O)(=O)c1ccc(Cl)cc1.

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

The InChIKey is FBNLEVPCCWLPLS-QTASNMFZSA-N. The full InChI is InChI=1S/C28H33ClN2O5S2/c1-4-6-7-8-9-10-18-36-24-16-11-21(19-25(24)35-3)20-26-27(32)31(17-5-2)28(37-26)30-38(33,34)23-14-12-22(29)13-15-23/h5,11-16,19-20H,2,4,6-10,17-18H2,1,3H3/b26-20-,30-28+.

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

(NE)-4-chloro-N-[(5Z)-5-[(3-methoxy-4-octoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide has a molecular weight of 577.17 g/mol, XLogP of 6.94, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (NE)-4-chloro-N-[(5Z)-5-[(3-methoxy-4-octoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide is sourced from PubChem (CID 6067648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).