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

C18H13ClFNO3S2 — CID 3674125

IUPAC3-(3-chloro-4-fluorophenyl)-5-[(2,3-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1cccc(C=C2SC(=S)N(c3ccc(F)c(Cl)c3)C2=O)c1OC
InChIInChI=1S/C18H13ClFNO3S2/c1-23-14-5-3-4-10(16(14)24-2)8-15-17(22)21(18(25)26-15)11-6-7-13(20)12(19)9-11/h3-9H,1-2H3
InChIKeyHLWJHRIWGHXJII-UHFFFAOYSA-N
MW409.89 g/mol
LogP4.90
Rot. Bonds4

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

3-(3-chloro-4-fluorophenyl)-5-[(2,3-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3674125) has the molecular formula C18H13ClFNO3S2 and a molecular weight of 409.89 g/mol. Its IUPAC name is 3-(3-chloro-4-fluorophenyl)-5-[(2,3-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-(3-chloro-4-fluorophenyl)-5-[(2,3-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID3674125
Molecular FormulaC18H13ClFNO3S2
Molecular Weight409.89 g/mol
Exact Mass409.00
IUPAC Name3-(3-chloro-4-fluorophenyl)-5-[(2,3-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCOc1cccc(C=C2SC(=S)N(c3ccc(F)c(Cl)c3)C2=O)c1OC
InChIInChI=1S/C18H13ClFNO3S2/c1-23-14-5-3-4-10(16(14)24-2)8-15-17(22)21(18(25)26-15)11-6-7-13(20)12(19)9-11/h3-9H,1-2H3
InChIKeyHLWJHRIWGHXJII-UHFFFAOYSA-N
XLogP4.90
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.89
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

(5E)-3-(3-chloro-4-fluorophenyl)-5-[(2-ethoxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126187753
5-[(2,3-dimethoxyphenyl)methylidene]-3-(4-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3668018
(5E)-3-(3-chloro-4-fluorophenyl)-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 2021205
(5E)-3-(3-chloro-4-fluorophenyl)-5-[[2-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126181468
(5E)-3-(3-chlorophenyl)-2-sulfanylidene-5-[(2,3,4-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 18773985
5-[(2,3-dimethoxyphenyl)methylidene]-3-(3-hydroxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3775822
(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
(5Z)-5-[(2,3-dimethoxyphenyl)methylidene]-3-[4-(dimethylamino)phenyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2719673
(5Z)-3-(4-bromo-3-chlorophenyl)-5-[(2-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126338221
3-(3-chloro-4-methoxyphenyl)-5-[(2,4-dichlorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3506567

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-fluorophenyl)-5-[(2,3-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 3-(3-chloro-4-fluorophenyl)-5-[(2,3-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 3674125) is 3-(3-chloro-4-fluorophenyl)-5-[(2,3-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-(3-chloro-4-fluorophenyl)-5-[(2,3-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 3-(3-chloro-4-fluorophenyl)-5-[(2,3-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is COc1cccc(C=C2SC(=S)N(c3ccc(F)c(Cl)c3)C2=O)c1OC.
What is the InChIKey of 3-(3-chloro-4-fluorophenyl)-5-[(2,3-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is HLWJHRIWGHXJII-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClFNO3S2/c1-23-14-5-3-4-10(16(14)24-2)8-15-17(22)21(18(25)26-15)11-6-7-13(20)12(19)9-11/h3-9H,1-2H3.
What are the key properties of 3-(3-chloro-4-fluorophenyl)-5-[(2,3-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
3-(3-chloro-4-fluorophenyl)-5-[(2,3-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 409.89 g/mol, XLogP of 4.90, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-fluorophenyl)-5-[(2,3-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3674125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).