(5Z)-5-[[3-bromo-5-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one

C19H13BrCl3NO2S2 — CID 126387082

About (5Z)-5-[[3-bromo-5-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[[3-bromo-5-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 126387082) has the molecular formula C19H13BrCl3NO2S2 and a molecular weight of 537.72 g/mol. Its IUPAC name is (5Z)-5-[[3-bromo-5-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[3-bromo-5-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 126387082
• Molecular Formula: C19H13BrCl3NO2S2
• Molecular Weight: 537.72 g/mol
• Exact Mass: 534.86
• IUPAC Name: (5Z)-5-[[3-bromo-5-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCN1C(=O)/C(=C/c2cc(Cl)c(OCc3ccc(Cl)c(Cl)c3)c(Br)c2)SC1=S
• InChI: InChI=1S/C19H13BrCl3NO2S2/c1-2-24-18(25)16(28-19(24)27)8-11-5-12(20)17(15(23)7-11)26-9-10-3-4-13(21)14(22)6-10/h3-8H,2,9H2,1H3/b16-8-
• InChIKey: NXMKPHWUQNTWFZ-PXNMLYILSA-N
• XLogP: 7.21
• TPSA: 29.54 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.72
LogP ≤ 5	7.21
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-[[3-bromo-5-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[3-bromo-5-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 126387082) is (5Z)-5-[[3-bromo-5-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-5-[[3-bromo-5-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-5-[[3-bromo-5-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one is CCN1C(=O)/C(=C/c2cc(Cl)c(OCc3ccc(Cl)c(Cl)c3)c(Br)c2)SC1=S.

What is the InChIKey of (5Z)-5-[[3-bromo-5-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is NXMKPHWUQNTWFZ-PXNMLYILSA-N. The full InChI is InChI=1S/C19H13BrCl3NO2S2/c1-2-24-18(25)16(28-19(24)27)8-11-5-12(20)17(15(23)7-11)26-9-10-3-4-13(21)14(22)6-10/h3-8H,2,9H2,1H3/b16-8-.

What are the key properties of (5Z)-5-[[3-bromo-5-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?

(5Z)-5-[[3-bromo-5-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 537.72 g/mol, XLogP of 7.21, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[3-bromo-5-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 126387082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).