(5Z)-5-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-butyl-2-sulfanylidene-1,3-thiazolidin-4-one

C22H21BrClNO3S2 — CID 44821300

About (5Z)-5-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-butyl-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-butyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 44821300) has the molecular formula C22H21BrClNO3S2 and a molecular weight of 526.91 g/mol. Its IUPAC name is (5Z)-5-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-butyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-butyl-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 44821300
• Molecular Formula: C22H21BrClNO3S2
• Molecular Weight: 526.91 g/mol
• Exact Mass: 524.98
• IUPAC Name: (5Z)-5-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-butyl-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCCCN1C(=O)/C(=C/c2cc(OC)c(OCc3ccccc3Cl)cc2Br)SC1=S
• InChI: InChI=1S/C22H21BrClNO3S2/c1-3-4-9-25-21(26)20(30-22(25)29)11-15-10-18(27-2)19(12-16(15)23)28-13-14-7-5-6-8-17(14)24/h5-8,10-12H,3-4,9,13H2,1-2H3/b20-11-
• InChIKey: WHAFGZUBYKAQQD-JAIQZWGSSA-N
• XLogP: 6.69
• TPSA: 38.77 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.91
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-butyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-butyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 44821300) is (5Z)-5-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-butyl-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-5-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-butyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-5-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-butyl-2-sulfanylidene-1,3-thiazolidin-4-one is CCCCN1C(=O)/C(=C/c2cc(OC)c(OCc3ccccc3Cl)cc2Br)SC1=S.

What is the InChIKey of (5Z)-5-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-butyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is WHAFGZUBYKAQQD-JAIQZWGSSA-N. The full InChI is InChI=1S/C22H21BrClNO3S2/c1-3-4-9-25-21(26)20(30-22(25)29)11-15-10-18(27-2)19(12-16(15)23)28-13-14-7-5-6-8-17(14)24/h5-8,10-12H,3-4,9,13H2,1-2H3/b20-11-.

What are the key properties of (5Z)-5-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-butyl-2-sulfanylidene-1,3-thiazolidin-4-one?

(5Z)-5-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-butyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 526.91 g/mol, XLogP of 6.69, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-butyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 44821300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).