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

C19H16N2O4S2 — CID 1320424

IUPAC5-[(4-hydroxy-3-nitrophenyl)methylidene]-3-(3-phenylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1C(=Cc2ccc(O)c([N+](=O)[O-])c2)SC(=S)N1CCCc1ccccc1
InChIInChI=1S/C19H16N2O4S2/c22-16-9-8-14(11-15(16)21(24)25)12-17-18(23)20(19(26)27-17)10-4-7-13-5-2-1-3-6-13/h1-3,5-6,8-9,11-12,22H,4,7,10H2
InChIKeyOEDOZTWQKNWNFA-UHFFFAOYSA-N
MW400.48 g/mol
LogP4.13
Rot. Bonds6

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

5-[(4-hydroxy-3-nitrophenyl)methylidene]-3-(3-phenylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 1320424) has the molecular formula C19H16N2O4S2 and a molecular weight of 400.48 g/mol. Its IUPAC name is 5-[(4-hydroxy-3-nitrophenyl)methylidene]-3-(3-phenylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[(4-hydroxy-3-nitrophenyl)methylidene]-3-(3-phenylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID1320424
Molecular FormulaC19H16N2O4S2
Molecular Weight400.48 g/mol
Exact Mass400.06
IUPAC Name5-[(4-hydroxy-3-nitrophenyl)methylidene]-3-(3-phenylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1C(=Cc2ccc(O)c([N+](=O)[O-])c2)SC(=S)N1CCCc1ccccc1
InChIInChI=1S/C19H16N2O4S2/c22-16-9-8-14(11-15(16)21(24)25)12-17-18(23)20(19(26)27-17)10-4-7-13-5-2-1-3-6-13/h1-3,5-6,8-9,11-12,22H,4,7,10H2
InChIKeyOEDOZTWQKNWNFA-UHFFFAOYSA-N
XLogP4.13
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 54.13
H-Bond Donors ≤ 51
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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Related Compounds

2-[5-[(4-hydroxy-3-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 2854268
(5Z)-5-[(4-hydroxy-3-nitrophenyl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6514806
5-[(3-hydroxy-4-methoxyphenyl)methylidene]-3-(3-phenylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5137209
(5Z)-3-benzyl-5-[(4-chloro-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6523041
5-[(4-hydroxy-3-nitrophenyl)methylidene]-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2912238
(5Z)-5-[(4-hydroxy-3-nitrophenyl)methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2291610
(5E)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione
CID 126129538
(5E)-5-[(4-hydroxy-3-nitrophenyl)methylidene]-3-[(2-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 2719782
5-[(4-hydroxy-3-nitrophenyl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 4066563
6-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(2-hydroxy-5-nitrophenyl)hexanamide
CID 4758794
2-[[(5E)-5-[(4-hydroxy-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile
CID 126179581
(5Z)-3-benzyl-5-[(3-bromo-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2296920

Frequently Asked Questions

What is the IUPAC name of 5-[(4-hydroxy-3-nitrophenyl)methylidene]-3-(3-phenylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 5-[(4-hydroxy-3-nitrophenyl)methylidene]-3-(3-phenylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one (CID 1320424) is 5-[(4-hydroxy-3-nitrophenyl)methylidene]-3-(3-phenylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[(4-hydroxy-3-nitrophenyl)methylidene]-3-(3-phenylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[(4-hydroxy-3-nitrophenyl)methylidene]-3-(3-phenylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1C(=Cc2ccc(O)c([N+](=O)[O-])c2)SC(=S)N1CCCc1ccccc1.
What is the InChIKey of 5-[(4-hydroxy-3-nitrophenyl)methylidene]-3-(3-phenylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is OEDOZTWQKNWNFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O4S2/c22-16-9-8-14(11-15(16)21(24)25)12-17-18(23)20(19(26)27-17)10-4-7-13-5-2-1-3-6-13/h1-3,5-6,8-9,11-12,22H,4,7,10H2.
What are the key properties of 5-[(4-hydroxy-3-nitrophenyl)methylidene]-3-(3-phenylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one?
5-[(4-hydroxy-3-nitrophenyl)methylidene]-3-(3-phenylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 400.48 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-hydroxy-3-nitrophenyl)methylidene]-3-(3-phenylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 1320424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).