(5Z)-5-[[1-[(3,4-dichlorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one

C22H18Cl2N2OS2 — CID 126139019

About (5Z)-5-[[1-[(3,4-dichlorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[[1-[(3,4-dichlorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126139019) has the molecular formula C22H18Cl2N2OS2 and a molecular weight of 461.44 g/mol. Its IUPAC name is (5Z)-5-[[1-[(3,4-dichlorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[1-[(3,4-dichlorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 126139019
• Molecular Formula: C22H18Cl2N2OS2
• Molecular Weight: 461.44 g/mol
• Exact Mass: 460.02
• IUPAC Name: (5Z)-5-[[1-[(3,4-dichlorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCc1cccc2c(/C=C3\SC(=S)N(C)C3=O)cn(Cc3ccc(Cl)c(Cl)c3)c12
• InChI: InChI=1S/C22H18Cl2N2OS2/c1-3-14-5-4-6-16-15(10-19-21(27)25(2)22(28)29-19)12-26(20(14)16)11-13-7-8-17(23)18(24)9-13/h4-10,12H,3,11H2,1-2H3/b19-10-
• InChIKey: JUMLROQPSKCECR-GRSHGNNSSA-N
• XLogP: 6.39
• TPSA: 25.24 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.44
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[1-[(3,4-dichlorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[1-[(3,4-dichlorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126139019) is (5Z)-5-[[1-[(3,4-dichlorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-5-[[1-[(3,4-dichlorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-5-[[1-[(3,4-dichlorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one is CCc1cccc2c(/C=C3\SC(=S)N(C)C3=O)cn(Cc3ccc(Cl)c(Cl)c3)c12.

What is the InChIKey of (5Z)-5-[[1-[(3,4-dichlorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is JUMLROQPSKCECR-GRSHGNNSSA-N. The full InChI is InChI=1S/C22H18Cl2N2OS2/c1-3-14-5-4-6-16-15(10-19-21(27)25(2)22(28)29-19)12-26(20(14)16)11-13-7-8-17(23)18(24)9-13/h4-10,12H,3,11H2,1-2H3/b19-10-.

What are the key properties of (5Z)-5-[[1-[(3,4-dichlorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?

(5Z)-5-[[1-[(3,4-dichlorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 461.44 g/mol, XLogP of 6.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[1-[(3,4-dichlorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126139019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).