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

C16H7Cl2FN2O3S2 — CID 4048294

IUPAC3-(3-chloro-4-fluorophenyl)-5-[(2-chloro-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1C(=Cc2cc([N+](=O)[O-])ccc2Cl)SC(=S)N1c1ccc(F)c(Cl)c1
InChIInChI=1S/C16H7Cl2FN2O3S2/c17-11-3-1-10(21(23)24)5-8(11)6-14-15(22)20(16(25)26-14)9-2-4-13(19)12(18)7-9/h1-7H
InChIKeyXFPQKTJLQRCUAJ-UHFFFAOYSA-N
MW429.28 g/mol
LogP5.45
Rot. Bonds3

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

3-(3-chloro-4-fluorophenyl)-5-[(2-chloro-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 4048294) has the molecular formula C16H7Cl2FN2O3S2 and a molecular weight of 429.28 g/mol. Its IUPAC name is 3-(3-chloro-4-fluorophenyl)-5-[(2-chloro-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-(3-chloro-4-fluorophenyl)-5-[(2-chloro-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID4048294
Molecular FormulaC16H7Cl2FN2O3S2
Molecular Weight429.28 g/mol
Exact Mass427.93
IUPAC Name3-(3-chloro-4-fluorophenyl)-5-[(2-chloro-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1C(=Cc2cc([N+](=O)[O-])ccc2Cl)SC(=S)N1c1ccc(F)c(Cl)c1
InChIInChI=1S/C16H7Cl2FN2O3S2/c17-11-3-1-10(21(23)24)5-8(11)6-14-15(22)20(16(25)26-14)9-2-4-13(19)12(18)7-9/h1-7H
InChIKeyXFPQKTJLQRCUAJ-UHFFFAOYSA-N
XLogP5.45
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.28
LogP ≤ 55.45
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': '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)-5-[(2-chloro-5-nitrophenyl)methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6513785
(5E)-3-(3-chloro-4-fluorophenyl)-5-[[2-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126181468
3-(3,4-dichlorophenyl)-5-[(3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5169974
5-[(4-chlorophenyl)methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4239558
(5Z)-5-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2288039
4-[(Z)-[3-(3-chloro-4-fluorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzaldehyde
CID 6207673
(5E)-5-[(2,3-dichlorophenyl)methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 18774029
5-[(2,3-dichlorophenyl)methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2866084
(5Z)-5-[(2,6-dichlorophenyl)methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126353524
(5E)-3-(3,4-dichlorophenyl)-5-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126352781
(5Z)-5-[(2-hydroxy-5-nitrophenyl)methylidene]-3-(3-hydroxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 122713749
2-hydroxy-5-[(5Z)-5-[(2-hydroxy-5-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 27431938

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-fluorophenyl)-5-[(2-chloro-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 3-(3-chloro-4-fluorophenyl)-5-[(2-chloro-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 4048294) is 3-(3-chloro-4-fluorophenyl)-5-[(2-chloro-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-(3-chloro-4-fluorophenyl)-5-[(2-chloro-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 3-(3-chloro-4-fluorophenyl)-5-[(2-chloro-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1C(=Cc2cc([N+](=O)[O-])ccc2Cl)SC(=S)N1c1ccc(F)c(Cl)c1.
What is the InChIKey of 3-(3-chloro-4-fluorophenyl)-5-[(2-chloro-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is XFPQKTJLQRCUAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H7Cl2FN2O3S2/c17-11-3-1-10(21(23)24)5-8(11)6-14-15(22)20(16(25)26-14)9-2-4-13(19)12(18)7-9/h1-7H.
What are the key properties of 3-(3-chloro-4-fluorophenyl)-5-[(2-chloro-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
3-(3-chloro-4-fluorophenyl)-5-[(2-chloro-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 429.28 g/mol, XLogP of 5.45, 3 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-chloro-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 4048294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).