5-[(2-chloro-6-fluorophenyl)methylidene]-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

C17H11ClFNO2S2 — CID 1372959

IUPAC5-[(2-chloro-6-fluorophenyl)methylidene]-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1ccccc1N1C(=O)C(=Cc2c(F)cccc2Cl)SC1=S
InChIInChI=1S/C17H11ClFNO2S2/c1-22-14-8-3-2-7-13(14)20-16(21)15(24-17(20)23)9-10-11(18)5-4-6-12(10)19/h2-9H,1H3
InChIKeyLTMQQUCAQXDBHG-UHFFFAOYSA-N
MW379.87 g/mol
LogP4.89
Rot. Bonds3

About 5-[(2-chloro-6-fluorophenyl)methylidene]-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

5-[(2-chloro-6-fluorophenyl)methylidene]-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 1372959) has the molecular formula C17H11ClFNO2S2 and a molecular weight of 379.87 g/mol. Its IUPAC name is 5-[(2-chloro-6-fluorophenyl)methylidene]-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[(2-chloro-6-fluorophenyl)methylidene]-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID1372959
Molecular FormulaC17H11ClFNO2S2
Molecular Weight379.87 g/mol
Exact Mass378.99
IUPAC Name5-[(2-chloro-6-fluorophenyl)methylidene]-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1ccccc1N1C(=O)C(=Cc2c(F)cccc2Cl)SC1=S
InChIInChI=1S/C17H11ClFNO2S2/c1-22-14-8-3-2-7-13(14)20-16(21)15(24-17(20)23)9-10-11(18)5-4-6-12(10)19/h2-9H,1H3
InChIKeyLTMQQUCAQXDBHG-UHFFFAOYSA-N
XLogP4.89
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.87
LogP ≤ 54.89
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

(5Z)-5-[(2-chloro-6-fluorophenyl)methylidene]-3-(2,6-dimethylphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 18839009
(5Z)-3-(2-chlorophenyl)-5-[(2-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6176686
(5E)-5-[(2,3-dimethoxyphenyl)methylidene]-3-(2-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1394381
(5Z)-3-(2-chlorophenyl)-5-[(2,3-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1394769
(5E)-3-(2-chlorophenyl)-5-[(2,3-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1394768
5-[(2-chloro-6-fluorophenyl)methylidene]-3-[4-(dimethylamino)phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1498682
3-(2-methoxyphenyl)-5-[(4-propan-2-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1240266
(5Z)-5-[(2-chloro-6-fluorophenyl)methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5344342
(5Z)-5-[(2-chloro-6-fluorophenyl)methylidene]-3-(2-methylphenyl)-1,3-thiazolidine-2,4-dione
CID 18836720
(5E)-3-(2-methoxyphenyl)-2-sulfanylidene-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidin-4-one
CID 24590652
(5Z)-3-(2-fluorophenyl)-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 1414587
(5Z)-5-[(1,2-dimethylindol-3-yl)methylidene]-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126351364

Frequently Asked Questions

What is the IUPAC name of 5-[(2-chloro-6-fluorophenyl)methylidene]-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 5-[(2-chloro-6-fluorophenyl)methylidene]-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 1372959) is 5-[(2-chloro-6-fluorophenyl)methylidene]-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[(2-chloro-6-fluorophenyl)methylidene]-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[(2-chloro-6-fluorophenyl)methylidene]-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is COc1ccccc1N1C(=O)C(=Cc2c(F)cccc2Cl)SC1=S.
What is the InChIKey of 5-[(2-chloro-6-fluorophenyl)methylidene]-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is LTMQQUCAQXDBHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClFNO2S2/c1-22-14-8-3-2-7-13(14)20-16(21)15(24-17(20)23)9-10-11(18)5-4-6-12(10)19/h2-9H,1H3.
What are the key properties of 5-[(2-chloro-6-fluorophenyl)methylidene]-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
5-[(2-chloro-6-fluorophenyl)methylidene]-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 379.87 g/mol, XLogP of 4.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chloro-6-fluorophenyl)methylidene]-3-(2-methoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 1372959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).