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

C25H17Cl2FN2O4S2 — CID 19200354

IUPAC3-chloro-N-[(5E)-5-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
SMILESCOc1cc(/C=C2/SC(=S)N(NC(=O)c3cccc(Cl)c3)C2=O)ccc1OCc1c(F)cccc1Cl
InChIInChI=1S/C25H17Cl2FN2O4S2/c1-33-21-10-14(8-9-20(21)34-13-17-18(27)6-3-7-19(17)28)11-22-24(32)30(25(35)36-22)29-23(31)15-4-2-5-16(26)12-15/h2-12H,13H2,1H3,(H,29,31)/b22-11+
InChIKeyGWPVCGMKCRPFHS-SSDVNMTOSA-N
MW563.46 g/mol
LogP6.27
Rot. Bonds7

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

3-chloro-N-[(5E)-5-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide (PubChem CID 19200354) has the molecular formula C25H17Cl2FN2O4S2 and a molecular weight of 563.46 g/mol. Its IUPAC name is 3-chloro-N-[(5E)-5-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[(5E)-5-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
PubChem CID19200354
Molecular FormulaC25H17Cl2FN2O4S2
Molecular Weight563.46 g/mol
Exact Mass562.00
IUPAC Name3-chloro-N-[(5E)-5-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
SMILESCOc1cc(/C=C2/SC(=S)N(NC(=O)c3cccc(Cl)c3)C2=O)ccc1OCc1c(F)cccc1Cl
InChIInChI=1S/C25H17Cl2FN2O4S2/c1-33-21-10-14(8-9-20(21)34-13-17-18(27)6-3-7-19(17)28)11-22-24(32)30(25(35)36-22)29-23(31)15-4-2-5-16(26)12-15/h2-12H,13H2,1H3,(H,29,31)/b22-11+
InChIKeyGWPVCGMKCRPFHS-SSDVNMTOSA-N
XLogP6.27
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.46
LogP ≤ 56.27
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 3-chloro-N-[(5E)-5-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?
The IUPAC name of 3-chloro-N-[(5E)-5-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide (CID 19200354) is 3-chloro-N-[(5E)-5-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide.
What is the SMILES notation for 3-chloro-N-[(5E)-5-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?
The canonical SMILES for 3-chloro-N-[(5E)-5-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide is COc1cc(/C=C2/SC(=S)N(NC(=O)c3cccc(Cl)c3)C2=O)ccc1OCc1c(F)cccc1Cl.
What is the InChIKey of 3-chloro-N-[(5E)-5-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?
The InChIKey is GWPVCGMKCRPFHS-SSDVNMTOSA-N. The full InChI is InChI=1S/C25H17Cl2FN2O4S2/c1-33-21-10-14(8-9-20(21)34-13-17-18(27)6-3-7-19(17)28)11-22-24(32)30(25(35)36-22)29-23(31)15-4-2-5-16(26)12-15/h2-12H,13H2,1H3,(H,29,31)/b22-11+.
What are the key properties of 3-chloro-N-[(5E)-5-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?
3-chloro-N-[(5E)-5-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide has a molecular weight of 563.46 g/mol, XLogP of 6.27, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(5E)-5-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide is sourced from PubChem (CID 19200354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).