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

C18H12ClNO2S2 — CID 155554664

IUPAC(5E)-5-[(2-chlorophenyl)methylidene]-3-phenacyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C(CN1C(=O)/C(=C\c2ccccc2Cl)SC1=S)c1ccccc1
InChIInChI=1S/C18H12ClNO2S2/c19-14-9-5-4-8-13(14)10-16-17(22)20(18(23)24-16)11-15(21)12-6-2-1-3-7-12/h1-10H,11H2/b16-10+
InChIKeyXVHBQTUMFYLJMZ-MHWRWJLKSA-N
MW373.89 g/mol
LogP4.42
Rot. Bonds4

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

(5E)-5-[(2-chlorophenyl)methylidene]-3-phenacyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 155554664) has the molecular formula C18H12ClNO2S2 and a molecular weight of 373.89 g/mol. Its IUPAC name is (5E)-5-[(2-chlorophenyl)methylidene]-3-phenacyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(2-chlorophenyl)methylidene]-3-phenacyl-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID155554664
Molecular FormulaC18H12ClNO2S2
Molecular Weight373.89 g/mol
Exact Mass373.00
IUPAC Name(5E)-5-[(2-chlorophenyl)methylidene]-3-phenacyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C(CN1C(=O)/C(=C\c2ccccc2Cl)SC1=S)c1ccccc1
InChIInChI=1S/C18H12ClNO2S2/c19-14-9-5-4-8-13(14)10-16-17(22)20(18(23)24-16)11-15(21)12-6-2-1-3-7-12/h1-10H,11H2/b16-10+
InChIKeyXVHBQTUMFYLJMZ-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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Related Compounds

N'-{4-[(5Z)-5-(2-chlorobenzylidene)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]butanoyl}benzohydrazide
CID 6511112
(5Z)-5-[(5-chloro-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylidene]-3-[2-(4-methylphenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 76310024
(5Z)-5-[(5-chloro-2,3-dimethyl-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylidene]-3-[2-(4-chlorophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 76317255
(5Z)-5-[(5-chloro-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylidene]-3-phenacyl-1,3-thiazolidine-2,4-dione
CID 76328191
3-[2-(4-Chlorophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 1206165
3-Phenacyl-2-thioxo-thiazolidin-4-one
CID 6539158
2-[(5E)-5-[[4-[(E)-3-(2-chlorophenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 50907692
2-[(5E)-5-[[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 50907906
2-((5e)-5-(4-((e)-3-(2,4-Dichlorophenyl)-3-oxoprop-1-enyl)benzylidene)-4-oxo-2-thioxothiazolidin-3-yl)acetic acid
CID 50907907
2-[(5Z)-5-[[4-[(E)-3-(2,4-dichlorophenyl)-3-oxoprop-1-enyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 70688259
2,4-Thiazolidinedione, 3-(2-(4-chlorophenyl)-2-oxoethyl)-5-((4-methylphenyl)methylene)-
CID 1324402
2,4-Thiazolidinedione, 3-(2-(4-chlorophenyl)-2-oxoethyl)-5-((4-fluorophenyl)methylene)-
CID 1333413

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(2-chlorophenyl)methylidene]-3-phenacyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[(2-chlorophenyl)methylidene]-3-phenacyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 155554664) is (5E)-5-[(2-chlorophenyl)methylidene]-3-phenacyl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[(2-chlorophenyl)methylidene]-3-phenacyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[(2-chlorophenyl)methylidene]-3-phenacyl-2-sulfanylidene-1,3-thiazolidin-4-one is O=C(CN1C(=O)/C(=C\c2ccccc2Cl)SC1=S)c1ccccc1.
What is the InChIKey of (5E)-5-[(2-chlorophenyl)methylidene]-3-phenacyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is XVHBQTUMFYLJMZ-MHWRWJLKSA-N. The full InChI is InChI=1S/C18H12ClNO2S2/c19-14-9-5-4-8-13(14)10-16-17(22)20(18(23)24-16)11-15(21)12-6-2-1-3-7-12/h1-10H,11H2/b16-10+.
What are the key properties of (5E)-5-[(2-chlorophenyl)methylidene]-3-phenacyl-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-[(2-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-[(2-chlorophenyl)methylidene]-3-phenacyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 155554664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).