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

C17H11BrClNO2S2 — CID 2271133

IUPAC(5Z)-5-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1NC(=S)S/C1=C\c1cc(Br)ccc1OCc1ccccc1Cl
InChIInChI=1S/C17H11BrClNO2S2/c18-12-5-6-14(22-9-10-3-1-2-4-13(10)19)11(7-12)8-15-16(21)20-17(23)24-15/h1-8H,9H2,(H,20,21,23)/b15-8-
InChIKeyKHDGYNGNTRUHKH-NVNXTCNLSA-N
MW440.77 g/mol
LogP5.17
Rot. Bonds4

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

(5Z)-5-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2271133) has the molecular formula C17H11BrClNO2S2 and a molecular weight of 440.77 g/mol. Its IUPAC name is (5Z)-5-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID2271133
Molecular FormulaC17H11BrClNO2S2
Molecular Weight440.77 g/mol
Exact Mass438.91
IUPAC Name(5Z)-5-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1NC(=S)S/C1=C\c1cc(Br)ccc1OCc1ccccc1Cl
InChIInChI=1S/C17H11BrClNO2S2/c18-12-5-6-14(22-9-10-3-1-2-4-13(10)19)11(7-12)8-15-16(21)20-17(23)24-15/h1-8H,9H2,(H,20,21,23)/b15-8-
InChIKeyKHDGYNGNTRUHKH-NVNXTCNLSA-N
XLogP5.17
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.77
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (5Z)-5-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2271133) is (5Z)-5-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1NC(=S)S/C1=C\c1cc(Br)ccc1OCc1ccccc1Cl.
What is the InChIKey of (5Z)-5-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is KHDGYNGNTRUHKH-NVNXTCNLSA-N. The full InChI is InChI=1S/C17H11BrClNO2S2/c18-12-5-6-14(22-9-10-3-1-2-4-13(10)19)11(7-12)8-15-16(21)20-17(23)24-15/h1-8H,9H2,(H,20,21,23)/b15-8-.
What are the key properties of (5Z)-5-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 440.77 g/mol, XLogP of 5.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2271133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).