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

C17H12ClNO2S2 — CID 1350416

IUPAC(5E)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1NC(=S)S/C1=C/c1ccc(OCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H12ClNO2S2/c18-13-5-1-12(2-6-13)10-21-14-7-3-11(4-8-14)9-15-16(20)19-17(22)23-15/h1-9H,10H2,(H,19,20,22)/b15-9+
InChIKeyKNHRJCOEVCXUAT-OQLLNIDSSA-N
MW361.88 g/mol
LogP4.41
Rot. Bonds4

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

(5E)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 1350416) has the molecular formula C17H12ClNO2S2 and a molecular weight of 361.88 g/mol. Its IUPAC name is (5E)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID1350416
Molecular FormulaC17H12ClNO2S2
Molecular Weight361.88 g/mol
Exact Mass361.00
IUPAC Name(5E)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1NC(=S)S/C1=C/c1ccc(OCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H12ClNO2S2/c18-13-5-1-12(2-6-13)10-21-14-7-3-11(4-8-14)9-15-16(20)19-17(22)23-15/h1-9H,10H2,(H,19,20,22)/b15-9+
InChIKeyKNHRJCOEVCXUAT-OQLLNIDSSA-N
XLogP4.41
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.88
LogP ≤ 54.41
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 (5E)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 1350416) is (5E)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1NC(=S)S/C1=C/c1ccc(OCc2ccc(Cl)cc2)cc1.
What is the InChIKey of (5E)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is KNHRJCOEVCXUAT-OQLLNIDSSA-N. The full InChI is InChI=1S/C17H12ClNO2S2/c18-13-5-1-12(2-6-13)10-21-14-7-3-11(4-8-14)9-15-16(20)19-17(22)23-15/h1-9H,10H2,(H,19,20,22)/b15-9+.
What are the key properties of (5E)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 361.88 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 1350416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).