2-chloro-N-[(5E)-5-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide

C26H19Cl2FN2O4S2 — CID 19200240

IUPAC2-chloro-N-[(5E)-5-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
SMILESCCOc1cc(/C=C2/SC(=S)N(NC(=O)c3ccccc3Cl)C2=O)ccc1OCc1c(F)cccc1Cl
InChIInChI=1S/C26H19Cl2FN2O4S2/c1-2-34-22-12-15(10-11-21(22)35-14-17-19(28)8-5-9-20(17)29)13-23-25(33)31(26(36)37-23)30-24(32)16-6-3-4-7-18(16)27/h3-13H,2,14H2,1H3,(H,30,32)/b23-13+
InChIKeyAJOHOOUCLODGPL-YDZHTSKRSA-N
MW577.49 g/mol
LogP6.66
Rot. Bonds8

About 2-chloro-N-[(5E)-5-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide

2-chloro-N-[(5E)-5-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide (PubChem CID 19200240) has the molecular formula C26H19Cl2FN2O4S2 and a molecular weight of 577.49 g/mol. Its IUPAC name is 2-chloro-N-[(5E)-5-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[(5E)-5-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
PubChem CID19200240
Molecular FormulaC26H19Cl2FN2O4S2
Molecular Weight577.49 g/mol
Exact Mass576.01
IUPAC Name2-chloro-N-[(5E)-5-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
SMILESCCOc1cc(/C=C2/SC(=S)N(NC(=O)c3ccccc3Cl)C2=O)ccc1OCc1c(F)cccc1Cl
InChIInChI=1S/C26H19Cl2FN2O4S2/c1-2-34-22-12-15(10-11-21(22)35-14-17-19(28)8-5-9-20(17)29)13-23-25(33)31(26(36)37-23)30-24(32)16-6-3-4-7-18(16)27/h3-13H,2,14H2,1H3,(H,30,32)/b23-13+
InChIKeyAJOHOOUCLODGPL-YDZHTSKRSA-N
XLogP6.66
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.49
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(5E)-5-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?
The IUPAC name of 2-chloro-N-[(5E)-5-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide (CID 19200240) is 2-chloro-N-[(5E)-5-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide.
What is the SMILES notation for 2-chloro-N-[(5E)-5-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?
The canonical SMILES for 2-chloro-N-[(5E)-5-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide is CCOc1cc(/C=C2/SC(=S)N(NC(=O)c3ccccc3Cl)C2=O)ccc1OCc1c(F)cccc1Cl.
What is the InChIKey of 2-chloro-N-[(5E)-5-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?
The InChIKey is AJOHOOUCLODGPL-YDZHTSKRSA-N. The full InChI is InChI=1S/C26H19Cl2FN2O4S2/c1-2-34-22-12-15(10-11-21(22)35-14-17-19(28)8-5-9-20(17)29)13-23-25(33)31(26(36)37-23)30-24(32)16-6-3-4-7-18(16)27/h3-13H,2,14H2,1H3,(H,30,32)/b23-13+.
What are the key properties of 2-chloro-N-[(5E)-5-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?
2-chloro-N-[(5E)-5-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide has a molecular weight of 577.49 g/mol, XLogP of 6.66, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(5E)-5-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide is sourced from PubChem (CID 19200240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).