3-[(5E)-5-[(5-nitro-2-piperidin-1-ylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid

C22H19N3O5S2 — CID 126102461

IUPAC3-[(5E)-5-[(5-nitro-2-piperidin-1-ylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
SMILESO=C(O)c1cccc(N2C(=O)/C(=C\c3cc([N+](=O)[O-])ccc3N3CCCCC3)SC2=S)c1
InChIInChI=1S/C22H19N3O5S2/c26-20-19(32-22(31)24(20)16-6-4-5-14(11-16)21(27)28)13-15-12-17(25(29)30)7-8-18(15)23-9-2-1-3-10-23/h4-8,11-13H,1-3,9-10H2,(H,27,28)/b19-13+
InChIKeyJUDNYTQQMFKGDS-CPNJWEJPSA-N
MW469.54 g/mol
LogP4.69
Rot. Bonds5

About 3-[(5E)-5-[(5-nitro-2-piperidin-1-ylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid

3-[(5E)-5-[(5-nitro-2-piperidin-1-ylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid (PubChem CID 126102461) has the molecular formula C22H19N3O5S2 and a molecular weight of 469.54 g/mol. Its IUPAC name is 3-[(5E)-5-[(5-nitro-2-piperidin-1-ylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid.

Molecular Properties

Compound Name3-[(5E)-5-[(5-nitro-2-piperidin-1-ylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
PubChem CID126102461
Molecular FormulaC22H19N3O5S2
Molecular Weight469.54 g/mol
Exact Mass469.08
IUPAC Name3-[(5E)-5-[(5-nitro-2-piperidin-1-ylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
SMILESO=C(O)c1cccc(N2C(=O)/C(=C\c3cc([N+](=O)[O-])ccc3N3CCCCC3)SC2=S)c1
InChIInChI=1S/C22H19N3O5S2/c26-20-19(32-22(31)24(20)16-6-4-5-14(11-16)21(27)28)13-15-12-17(25(29)30)7-8-18(15)23-9-2-1-3-10-23/h4-8,11-13H,1-3,9-10H2,(H,27,28)/b19-13+
InChIKeyJUDNYTQQMFKGDS-CPNJWEJPSA-N
XLogP4.69
TPSA103.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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'}

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Related Compounds

N-(4-fluorophenyl)-3-[(5E)-5-[(5-nitro-2-piperidin-1-ylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 126107477
(5Z)-5-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 124650398
3-(3-fluorophenyl)-5-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5031639
N-(4-fluorophenyl)-3-[(5E)-5-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 126106736
(5Z)-3-(3-methylsulfanylphenyl)-5-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126353507
(5Z)-5-[(2-hydroxy-5-nitrophenyl)methylidene]-3-(3-hydroxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 122713749
(5Z)-5-[(2-hydroxy-5-nitrophenyl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6517555
(5Z)-5-[(2-chloro-5-nitrophenyl)methylidene]-3-(3-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6513785
3-[(5E)-5-[(2-hydroxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 2408325
3-[(Z)-[3-(3-carboxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenolate
CID 54685520
2-hydroxy-5-[(5Z)-5-[(2-hydroxy-5-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
CID 27431938
(5E)-5-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-3-naphthalen-1-yl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126349465

Frequently Asked Questions

What is the IUPAC name of 3-[(5E)-5-[(5-nitro-2-piperidin-1-ylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid?
The IUPAC name of 3-[(5E)-5-[(5-nitro-2-piperidin-1-ylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid (CID 126102461) is 3-[(5E)-5-[(5-nitro-2-piperidin-1-ylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid.
What is the SMILES notation for 3-[(5E)-5-[(5-nitro-2-piperidin-1-ylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid?
The canonical SMILES for 3-[(5E)-5-[(5-nitro-2-piperidin-1-ylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid is O=C(O)c1cccc(N2C(=O)/C(=C\c3cc([N+](=O)[O-])ccc3N3CCCCC3)SC2=S)c1.
What is the InChIKey of 3-[(5E)-5-[(5-nitro-2-piperidin-1-ylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid?
The InChIKey is JUDNYTQQMFKGDS-CPNJWEJPSA-N. The full InChI is InChI=1S/C22H19N3O5S2/c26-20-19(32-22(31)24(20)16-6-4-5-14(11-16)21(27)28)13-15-12-17(25(29)30)7-8-18(15)23-9-2-1-3-10-23/h4-8,11-13H,1-3,9-10H2,(H,27,28)/b19-13+.
What are the key properties of 3-[(5E)-5-[(5-nitro-2-piperidin-1-ylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid?
3-[(5E)-5-[(5-nitro-2-piperidin-1-ylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid has a molecular weight of 469.54 g/mol, XLogP of 4.69, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5E)-5-[(5-nitro-2-piperidin-1-ylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid is sourced from PubChem (CID 126102461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).