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

C18H12ClNO2S2 — CID 155551781

IUPAC(5E)-5-[(4-chlorophenyl)methylidene]-3-phenacyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C(CN1C(=O)/C(=C\c2ccc(Cl)cc2)SC1=S)c1ccccc1
InChIInChI=1S/C18H12ClNO2S2/c19-14-8-6-12(7-9-14)10-16-17(22)20(18(23)24-16)11-15(21)13-4-2-1-3-5-13/h1-10H,11H2/b16-10+
InChIKeyUBOOTLFOYILSQZ-MHWRWJLKSA-N
MW373.89 g/mol
LogP4.42
Rot. Bonds4

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

(5E)-5-[(4-chlorophenyl)methylidene]-3-phenacyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 155551781) has the molecular formula C18H12ClNO2S2 and a molecular weight of 373.89 g/mol. Its IUPAC name is (5E)-5-[(4-chlorophenyl)methylidene]-3-phenacyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(4-chlorophenyl)methylidene]-3-phenacyl-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID155551781
Molecular FormulaC18H12ClNO2S2
Molecular Weight373.89 g/mol
Exact Mass373.00
IUPAC Name(5E)-5-[(4-chlorophenyl)methylidene]-3-phenacyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C(CN1C(=O)/C(=C\c2ccc(Cl)cc2)SC1=S)c1ccccc1
InChIInChI=1S/C18H12ClNO2S2/c19-14-8-6-12(7-9-14)10-16-17(22)20(18(23)24-16)11-15(21)13-4-2-1-3-5-13/h1-10H,11H2/b16-10+
InChIKeyUBOOTLFOYILSQZ-MHWRWJLKSA-N
XLogP4.42
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.89
LogP ≤ 54.42
H-Bond Donors ≤ 50
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-chlorophenyl)methylidene]-3-phenacyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[(4-chlorophenyl)methylidene]-3-phenacyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 155551781) is (5E)-5-[(4-chlorophenyl)methylidene]-3-phenacyl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[(4-chlorophenyl)methylidene]-3-phenacyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[(4-chlorophenyl)methylidene]-3-phenacyl-2-sulfanylidene-1,3-thiazolidin-4-one is O=C(CN1C(=O)/C(=C\c2ccc(Cl)cc2)SC1=S)c1ccccc1.
What is the InChIKey of (5E)-5-[(4-chlorophenyl)methylidene]-3-phenacyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is UBOOTLFOYILSQZ-MHWRWJLKSA-N. The full InChI is InChI=1S/C18H12ClNO2S2/c19-14-8-6-12(7-9-14)10-16-17(22)20(18(23)24-16)11-15(21)13-4-2-1-3-5-13/h1-10H,11H2/b16-10+.
What are the key properties of (5E)-5-[(4-chlorophenyl)methylidene]-3-phenacyl-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-[(4-chlorophenyl)methylidene]-3-phenacyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 373.89 g/mol, XLogP of 4.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(4-chlorophenyl)methylidene]-3-phenacyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 155551781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).