(5Z)-5-[[5-bromo-1-[3-(2-chlorophenoxy)propyl]indol-3-yl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one

C29H24BrClN2O3S2 — CID 126139952

About (5Z)-5-[[5-bromo-1-[3-(2-chlorophenoxy)propyl]indol-3-yl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[[5-bromo-1-[3-(2-chlorophenoxy)propyl]indol-3-yl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126139952) has the molecular formula C29H24BrClN2O3S2 and a molecular weight of 628.01 g/mol. Its IUPAC name is (5Z)-5-[[5-bromo-1-[3-(2-chlorophenoxy)propyl]indol-3-yl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[5-bromo-1-[3-(2-chlorophenoxy)propyl]indol-3-yl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 126139952
• Molecular Formula: C29H24BrClN2O3S2
• Molecular Weight: 628.01 g/mol
• Exact Mass: 626.01
• IUPAC Name: (5Z)-5-[[5-bromo-1-[3-(2-chlorophenoxy)propyl]indol-3-yl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: COc1ccc(CN2C(=O)/C(=C/c3cn(CCCOc4ccccc4Cl)c4ccc(Br)cc34)SC2=S)cc1
• InChI: InChI=1S/C29H24BrClN2O3S2/c1-35-22-10-7-19(8-11-22)17-33-28(34)27(38-29(33)37)15-20-18-32(25-12-9-21(30)16-23(20)25)13-4-14-36-26-6-3-2-5-24(26)31/h2-3,5-12,15-16,18H,4,13-14,17H2,1H3/b27-15-
• InChIKey: MUSXNJFYXWRSOK-DICXZTSXSA-N
• XLogP: 7.94
• TPSA: 43.70 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.01
LogP ≤ 5	7.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-[[5-bromo-1-[3-(2-chlorophenoxy)propyl]indol-3-yl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[5-bromo-1-[3-(2-chlorophenoxy)propyl]indol-3-yl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126139952) is (5Z)-5-[[5-bromo-1-[3-(2-chlorophenoxy)propyl]indol-3-yl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-5-[[5-bromo-1-[3-(2-chlorophenoxy)propyl]indol-3-yl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-5-[[5-bromo-1-[3-(2-chlorophenoxy)propyl]indol-3-yl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one is COc1ccc(CN2C(=O)/C(=C/c3cn(CCCOc4ccccc4Cl)c4ccc(Br)cc34)SC2=S)cc1.

What is the InChIKey of (5Z)-5-[[5-bromo-1-[3-(2-chlorophenoxy)propyl]indol-3-yl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is MUSXNJFYXWRSOK-DICXZTSXSA-N. The full InChI is InChI=1S/C29H24BrClN2O3S2/c1-35-22-10-7-19(8-11-22)17-33-28(34)27(38-29(33)37)15-20-18-32(25-12-9-21(30)16-23(20)25)13-4-14-36-26-6-3-2-5-24(26)31/h2-3,5-12,15-16,18H,4,13-14,17H2,1H3/b27-15-.

What are the key properties of (5Z)-5-[[5-bromo-1-[3-(2-chlorophenoxy)propyl]indol-3-yl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?

(5Z)-5-[[5-bromo-1-[3-(2-chlorophenoxy)propyl]indol-3-yl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 628.01 g/mol, XLogP of 7.94, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[5-bromo-1-[3-(2-chlorophenoxy)propyl]indol-3-yl]methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126139952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).