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

C17H11N3O6S2 — CID 50870415

IUPAC3-benzyl-5-[(2-hydroxy-3,5-dinitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1C(=Cc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2O)SC(=S)N1Cc1ccccc1
InChIInChI=1S/C17H11N3O6S2/c21-15-11(6-12(19(23)24)8-13(15)20(25)26)7-14-16(22)18(17(27)28-14)9-10-4-2-1-3-5-10/h1-8,21H,9H2
InChIKeyCHGVQOURJGHKCR-UHFFFAOYSA-N
MW417.42 g/mol
LogP3.61
Rot. Bonds5

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

3-benzyl-5-[(2-hydroxy-3,5-dinitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 50870415) has the molecular formula C17H11N3O6S2 and a molecular weight of 417.42 g/mol. Its IUPAC name is 3-benzyl-5-[(2-hydroxy-3,5-dinitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-benzyl-5-[(2-hydroxy-3,5-dinitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID50870415
Molecular FormulaC17H11N3O6S2
Molecular Weight417.42 g/mol
Exact Mass417.01
IUPAC Name3-benzyl-5-[(2-hydroxy-3,5-dinitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1C(=Cc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2O)SC(=S)N1Cc1ccccc1
InChIInChI=1S/C17H11N3O6S2/c21-15-11(6-12(19(23)24)8-13(15)20(25)26)7-14-16(22)18(17(27)28-14)9-10-4-2-1-3-5-10/h1-8,21H,9H2
InChIKeyCHGVQOURJGHKCR-UHFFFAOYSA-N
XLogP3.61
TPSA126.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.42
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

3-benzyl-5-[(2-chloro-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1334980
(5E)-5-[(5-benzyl-2-hydroxy-3-nitrophenyl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 50870536
3-benzyl-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1375827
(5Z)-3-benzyl-5-[(4-chloro-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6523041
(5E)-3-benzyl-5-[[2-[(2-methylphenyl)methoxy]-5-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2205727
(5Z)-3-benzyl-5-[[2-[(2-methylphenyl)methoxy]-5-nitrophenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2205728
4-[(Z)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxy-6-nitrophenolate
CID 2285965
3-benzyl-5-[(5-benzyl-2-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4524259
3-benzyl-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5160468
(5Z)-3-benzyl-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6287572
(5Z)-3-benzyl-5-[[2-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126352543
(5Z)-3-benzyl-5-[[1-[(2-nitrophenyl)methyl]pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126337892

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-[(2-hydroxy-3,5-dinitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 3-benzyl-5-[(2-hydroxy-3,5-dinitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 50870415) is 3-benzyl-5-[(2-hydroxy-3,5-dinitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-benzyl-5-[(2-hydroxy-3,5-dinitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 3-benzyl-5-[(2-hydroxy-3,5-dinitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1C(=Cc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2O)SC(=S)N1Cc1ccccc1.
What is the InChIKey of 3-benzyl-5-[(2-hydroxy-3,5-dinitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is CHGVQOURJGHKCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11N3O6S2/c21-15-11(6-12(19(23)24)8-13(15)20(25)26)7-14-16(22)18(17(27)28-14)9-10-4-2-1-3-5-10/h1-8,21H,9H2.
What are the key properties of 3-benzyl-5-[(2-hydroxy-3,5-dinitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?
3-benzyl-5-[(2-hydroxy-3,5-dinitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 417.42 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-[(2-hydroxy-3,5-dinitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 50870415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).