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

C23H14ClFN2O3S3 — CID 3386566

IUPAC3-(3-chloro-4-fluorophenyl)-5-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1ccc(Sc2ccc(C=C3SC(=S)N(c4ccc(F)c(Cl)c4)C3=O)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C23H14ClFN2O3S3/c1-13-2-6-16(7-3-13)32-20-9-4-14(10-19(20)27(29)30)11-21-22(28)26(23(31)33-21)15-5-8-18(25)17(24)12-15/h2-12H,1H3
InChIKeyKMMYIHCFUQXFSH-UHFFFAOYSA-N
MW517.03 g/mol
LogP7.25
Rot. Bonds5

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

3-(3-chloro-4-fluorophenyl)-5-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3386566) has the molecular formula C23H14ClFN2O3S3 and a molecular weight of 517.03 g/mol. Its IUPAC name is 3-(3-chloro-4-fluorophenyl)-5-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-(3-chloro-4-fluorophenyl)-5-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID3386566
Molecular FormulaC23H14ClFN2O3S3
Molecular Weight517.03 g/mol
Exact Mass515.98
IUPAC Name3-(3-chloro-4-fluorophenyl)-5-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1ccc(Sc2ccc(C=C3SC(=S)N(c4ccc(F)c(Cl)c4)C3=O)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C23H14ClFN2O3S3/c1-13-2-6-16(7-3-13)32-20-9-4-14(10-19(20)27(29)30)11-21-22(28)26(23(31)33-21)15-5-8-18(25)17(24)12-15/h2-12H,1H3
InChIKeyKMMYIHCFUQXFSH-UHFFFAOYSA-N
XLogP7.25
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.03
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(5Z)-3-(3-chlorophenyl)-5-(4-methyl-3-nitrobenzylidene)-2-thioxo-1,3-thiazolidin-4-one
CID 2286914
3-(2-Chlorophenyl)-5-[(4-cyclohexylsulfanyl-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2747650
(5E)-3-(3-chloro-4-fluorophenyl)-5-(3-nitrobenzylidene)-2-thioxo-1,3-thiazolidin-4-one
CID 1299606
(5Z)-3-(3-chloro-4-fluorophenyl)-5-[(3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1299608
1-(3-Chloro-4-fluorophenyl)-3,4-bis[(4-methylphenyl)sulfanyl]pyrrole-2,5-dione
CID 1664002
(5Z)-3-(3-chloro-4-fluorophenyl)-5-[(2-chloro-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2719476
(5E)-3-(3-chloro-4-fluorophenyl)-5-(2-chloro-5-nitrobenzylidene)-2-thioxo-1,3-thiazolidin-4-one
CID 2719477
3-(3-Chloro-4-fluorophenyl)-5-[(3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2936518
5-[[4-(4-Chlorophenyl)sulfanyl-3-nitrophenyl]methylidene]-3-[(2-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 3625164
3-(3-Chloro-4-fluorophenyl)-5-[(2-chloro-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4048294
3-(3-Chloro-4-fluorophenyl)-5-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4059732
3-(2-Fluorophenyl)-5-[[4-(2-hydroxyethylsulfanyl)-3-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4076858

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-fluorophenyl)-5-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 3-(3-chloro-4-fluorophenyl)-5-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 3386566) is 3-(3-chloro-4-fluorophenyl)-5-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-(3-chloro-4-fluorophenyl)-5-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 3-(3-chloro-4-fluorophenyl)-5-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1ccc(Sc2ccc(C=C3SC(=S)N(c4ccc(F)c(Cl)c4)C3=O)cc2[N+](=O)[O-])cc1.
What is the InChIKey of 3-(3-chloro-4-fluorophenyl)-5-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is KMMYIHCFUQXFSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14ClFN2O3S3/c1-13-2-6-16(7-3-13)32-20-9-4-14(10-19(20)27(29)30)11-21-22(28)26(23(31)33-21)15-5-8-18(25)17(24)12-15/h2-12H,1H3.
What are the key properties of 3-(3-chloro-4-fluorophenyl)-5-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
3-(3-chloro-4-fluorophenyl)-5-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 517.03 g/mol, XLogP of 7.25, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-fluorophenyl)-5-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3386566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).