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

C16H8Cl2N2O3S2 — CID 5169974

IUPAC3-(3,4-dichlorophenyl)-5-[(3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1C(=Cc2cccc([N+](=O)[O-])c2)SC(=S)N1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H8Cl2N2O3S2/c17-12-5-4-10(8-13(12)18)19-15(21)14(25-16(19)24)7-9-2-1-3-11(6-9)20(22)23/h1-8H
InChIKeyHJTCNFGKGMZVDK-UHFFFAOYSA-N
MW411.29 g/mol
LogP5.31
Rot. Bonds3

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

3-(3,4-dichlorophenyl)-5-[(3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 5169974) has the molecular formula C16H8Cl2N2O3S2 and a molecular weight of 411.29 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)-5-[(3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-(3,4-dichlorophenyl)-5-[(3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID5169974
Molecular FormulaC16H8Cl2N2O3S2
Molecular Weight411.29 g/mol
Exact Mass409.94
IUPAC Name3-(3,4-dichlorophenyl)-5-[(3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1C(=Cc2cccc([N+](=O)[O-])c2)SC(=S)N1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H8Cl2N2O3S2/c17-12-5-4-10(8-13(12)18)19-15(21)14(25-16(19)24)7-9-2-1-3-11(6-9)20(22)23/h1-8H
InChIKeyHJTCNFGKGMZVDK-UHFFFAOYSA-N
XLogP5.31
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.29
LogP ≤ 55.31
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-(3-chloro-4-methoxyphenyl)-5-[(3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2719607
3-(4-methylphenyl)-5-[(3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1377002
(5Z)-5-[(2-chloro-5-nitrophenyl)methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6513785
(5Z)-3-(2,4-dichlorophenyl)-5-[(3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2296840
(5Z)-5-[(2,6-dichlorophenyl)methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126353524
3-(4-acetylphenyl)-5-[(3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4515179
(5Z)-3-(3,4-dichlorophenyl)-5-[(4-methoxy-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126354388
3-(3-chloro-4-fluorophenyl)-5-[(2-chloro-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4048294
5-[(4-hydroxy-3-iodophenyl)methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3995271
(5Z)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126348586
(5Z)-3-(3-chloro-4-methylphenyl)-5-[(4-chloro-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6525548
(5E)-3-(3,4-dichlorophenyl)-5-[(3-ethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126339873

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichlorophenyl)-5-[(3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 3-(3,4-dichlorophenyl)-5-[(3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 5169974) is 3-(3,4-dichlorophenyl)-5-[(3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-(3,4-dichlorophenyl)-5-[(3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 3-(3,4-dichlorophenyl)-5-[(3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1C(=Cc2cccc([N+](=O)[O-])c2)SC(=S)N1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-(3,4-dichlorophenyl)-5-[(3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is HJTCNFGKGMZVDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8Cl2N2O3S2/c17-12-5-4-10(8-13(12)18)19-15(21)14(25-16(19)24)7-9-2-1-3-11(6-9)20(22)23/h1-8H.
What are the key properties of 3-(3,4-dichlorophenyl)-5-[(3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
3-(3,4-dichlorophenyl)-5-[(3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 411.29 g/mol, XLogP of 5.31, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dichlorophenyl)-5-[(3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 5169974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).