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

C23H22N2O3S3 — CID 2729585

IUPAC3-benzyl-5-[(4-cyclohexylsulfanyl-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1C(=Cc2ccc(SC3CCCCC3)c([N+](=O)[O-])c2)SC(=S)N1Cc1ccccc1
InChIInChI=1S/C23H22N2O3S3/c26-22-21(31-23(29)24(22)15-16-7-3-1-4-8-16)14-17-11-12-20(19(13-17)25(27)28)30-18-9-5-2-6-10-18/h1,3-4,7-8,11-14,18H,2,5-6,9-10,15H2
InChIKeyJLDTXLDTEIVFKI-UHFFFAOYSA-N
MW470.64 g/mol
LogP6.42
Rot. Bonds6

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

3-benzyl-5-[(4-cyclohexylsulfanyl-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2729585) has the molecular formula C23H22N2O3S3 and a molecular weight of 470.64 g/mol. Its IUPAC name is 3-benzyl-5-[(4-cyclohexylsulfanyl-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-benzyl-5-[(4-cyclohexylsulfanyl-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID2729585
Molecular FormulaC23H22N2O3S3
Molecular Weight470.64 g/mol
Exact Mass470.08
IUPAC Name3-benzyl-5-[(4-cyclohexylsulfanyl-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1C(=Cc2ccc(SC3CCCCC3)c([N+](=O)[O-])c2)SC(=S)N1Cc1ccccc1
InChIInChI=1S/C23H22N2O3S3/c26-22-21(31-23(29)24(22)15-16-7-3-1-4-8-16)14-17-11-12-20(19(13-17)25(27)28)30-18-9-5-2-6-10-18/h1,3-4,7-8,11-14,18H,2,5-6,9-10,15H2
InChIKeyJLDTXLDTEIVFKI-UHFFFAOYSA-N
XLogP6.42
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.64
LogP ≤ 56.42
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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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-[(4-cyclohexylsulfanyl-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 3-benzyl-5-[(4-cyclohexylsulfanyl-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2729585) is 3-benzyl-5-[(4-cyclohexylsulfanyl-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-benzyl-5-[(4-cyclohexylsulfanyl-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 3-benzyl-5-[(4-cyclohexylsulfanyl-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1C(=Cc2ccc(SC3CCCCC3)c([N+](=O)[O-])c2)SC(=S)N1Cc1ccccc1.
What is the InChIKey of 3-benzyl-5-[(4-cyclohexylsulfanyl-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is JLDTXLDTEIVFKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O3S3/c26-22-21(31-23(29)24(22)15-16-7-3-1-4-8-16)14-17-11-12-20(19(13-17)25(27)28)30-18-9-5-2-6-10-18/h1,3-4,7-8,11-14,18H,2,5-6,9-10,15H2.
What are the key properties of 3-benzyl-5-[(4-cyclohexylsulfanyl-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
3-benzyl-5-[(4-cyclohexylsulfanyl-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 470.64 g/mol, XLogP of 6.42, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-[(4-cyclohexylsulfanyl-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2729585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).