3-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-hydroxy-4-nitrophenyl)propanamide

C19H14FN3O5S2 — CID 6202109

IUPAC3-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-hydroxy-4-nitrophenyl)propanamide
SMILESO=C(CCN1C(=O)/C(=C/c2ccccc2F)SC1=S)Nc1ccc([N+](=O)[O-])cc1O
InChIInChI=1S/C19H14FN3O5S2/c20-13-4-2-1-3-11(13)9-16-18(26)22(19(29)30-16)8-7-17(25)21-14-6-5-12(23(27)28)10-15(14)24/h1-6,9-10,24H,7-8H2,(H,21,25)/b16-9-
InChIKeyVNUPVFQCXOYKLL-SXGWCWSVSA-N
MW447.47 g/mol
LogP3.67
Rot. Bonds6

About 3-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-hydroxy-4-nitrophenyl)propanamide

3-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-hydroxy-4-nitrophenyl)propanamide (PubChem CID 6202109) has the molecular formula C19H14FN3O5S2 and a molecular weight of 447.47 g/mol. Its IUPAC name is 3-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-hydroxy-4-nitrophenyl)propanamide.

Molecular Properties

Compound Name3-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-hydroxy-4-nitrophenyl)propanamide
PubChem CID6202109
Molecular FormulaC19H14FN3O5S2
Molecular Weight447.47 g/mol
Exact Mass447.04
IUPAC Name3-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-hydroxy-4-nitrophenyl)propanamide
SMILESO=C(CCN1C(=O)/C(=C/c2ccccc2F)SC1=S)Nc1ccc([N+](=O)[O-])cc1O
InChIInChI=1S/C19H14FN3O5S2/c20-13-4-2-1-3-11(13)9-16-18(26)22(19(29)30-16)8-7-17(25)21-14-6-5-12(23(27)28)10-15(14)24/h1-6,9-10,24H,7-8H2,(H,21,25)/b16-9-
InChIKeyVNUPVFQCXOYKLL-SXGWCWSVSA-N
XLogP3.67
TPSA112.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.47
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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'}

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Related Compounds

N-(2-hydroxy-4-nitrophenyl)-4-[5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
CID 3844209
2-[3-[(5E)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid
CID 34886639
4-[5-[3-[4-(2-hydroxy-4-nitroanilino)-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-hydroxy-4-nitrophenyl)butanamide
CID 11980349
N-(2-hydroxy-4-nitrophenyl)-6-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide
CID 6203368
2-[5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-hydroxy-5-nitrophenyl)acetamide
CID 3579915
N'-[3-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]-2-nitrobenzohydrazide
CID 4757320
5-[3-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-2-hydroxybenzoic acid
CID 4757361
3-[(5Z)-5-[(5-chloro-2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-nitrophenyl)propanamide
CID 16963471
6-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(2-hydroxy-5-nitrophenyl)hexanamide
CID 4758794
N'-[3-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]-2-hydroxybenzohydrazide
CID 4757308
N-(3,4-dimethylphenyl)-3-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 7559403
N'-[3-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]benzohydrazide
CID 4757305

Frequently Asked Questions

What is the IUPAC name of 3-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-hydroxy-4-nitrophenyl)propanamide?
The IUPAC name of 3-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-hydroxy-4-nitrophenyl)propanamide (CID 6202109) is 3-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-hydroxy-4-nitrophenyl)propanamide.
What is the SMILES notation for 3-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-hydroxy-4-nitrophenyl)propanamide?
The canonical SMILES for 3-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-hydroxy-4-nitrophenyl)propanamide is O=C(CCN1C(=O)/C(=C/c2ccccc2F)SC1=S)Nc1ccc([N+](=O)[O-])cc1O.
What is the InChIKey of 3-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-hydroxy-4-nitrophenyl)propanamide?
The InChIKey is VNUPVFQCXOYKLL-SXGWCWSVSA-N. The full InChI is InChI=1S/C19H14FN3O5S2/c20-13-4-2-1-3-11(13)9-16-18(26)22(19(29)30-16)8-7-17(25)21-14-6-5-12(23(27)28)10-15(14)24/h1-6,9-10,24H,7-8H2,(H,21,25)/b16-9-.
What are the key properties of 3-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-hydroxy-4-nitrophenyl)propanamide?
3-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-hydroxy-4-nitrophenyl)propanamide has a molecular weight of 447.47 g/mol, XLogP of 3.67, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-hydroxy-4-nitrophenyl)propanamide is sourced from PubChem (CID 6202109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).