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

C16H9ClN2O3S2 — CID 4239558

IUPAC5-[(4-chlorophenyl)methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1C(=Cc2ccc(Cl)cc2)SC(=S)N1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H9ClN2O3S2/c17-11-3-1-10(2-4-11)9-14-15(20)18(16(23)24-14)12-5-7-13(8-6-12)19(21)22/h1-9H
InChIKeyJECRXPLYQIXZIH-UHFFFAOYSA-N
MW376.85 g/mol
LogP4.65
Rot. Bonds3

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

5-[(4-chlorophenyl)methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 4239558) has the molecular formula C16H9ClN2O3S2 and a molecular weight of 376.85 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[(4-chlorophenyl)methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID4239558
Molecular FormulaC16H9ClN2O3S2
Molecular Weight376.85 g/mol
Exact Mass375.97
IUPAC Name5-[(4-chlorophenyl)methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1C(=Cc2ccc(Cl)cc2)SC(=S)N1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H9ClN2O3S2/c17-11-3-1-10(2-4-11)9-14-15(20)18(16(23)24-14)12-5-7-13(8-6-12)19(21)22/h1-9H
InChIKeyJECRXPLYQIXZIH-UHFFFAOYSA-N
XLogP4.65
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.85
LogP ≤ 54.65
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

(5E)-3-(4-fluorophenyl)-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1360732
(5Z)-3-(4-hydroxyphenyl)-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1378569
(5E)-5-[(4-hydroxyphenyl)methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 18773886
(5E)-3-(4-nitrophenyl)-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 124560897
(5E)-5-[(4-methylsulfanylphenyl)methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50870234
5-[(4-bromophenyl)methylidene]-3-(4-chlorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2906432
(5E)-3-(4-chlorophenyl)-5-[(4-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1352409
2-[4-[(5Z)-5-[(4-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl]acetic acid
CID 18839190
(5E)-3-(4-chlorophenyl)-5-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50871981
(5Z)-3-(2-chlorophenyl)-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2320913
(5E)-3-(3-fluorophenyl)-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6092372
5-[[4-[2-(4-nitrophenoxy)ethoxy]phenyl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2917287

Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorophenyl)methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 5-[(4-chlorophenyl)methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 4239558) is 5-[(4-chlorophenyl)methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[(4-chlorophenyl)methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[(4-chlorophenyl)methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1C(=Cc2ccc(Cl)cc2)SC(=S)N1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 5-[(4-chlorophenyl)methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is JECRXPLYQIXZIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9ClN2O3S2/c17-11-3-1-10(2-4-11)9-14-15(20)18(16(23)24-14)12-5-7-13(8-6-12)19(21)22/h1-9H.
What are the key properties of 5-[(4-chlorophenyl)methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
5-[(4-chlorophenyl)methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 376.85 g/mol, XLogP of 4.65, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorophenyl)methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 4239558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).