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

C26H22N6O10S4 — CID 11980349

IUPAC4-[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
SMILESO=C(CCCN1C(=O)C(=C2SC(=S)N(CCCC(=O)Nc3ccc([N+](=O)[O-])cc3O)C2=O)SC1=S)Nc1ccc([N+](=O)[O-])cc1O
InChIInChI=1S/C26H22N6O10S4/c33-17-11-13(31(39)40)5-7-15(17)27-19(35)3-1-9-29-23(37)21(45-25(29)43)22-24(38)30(26(44)46-22)10-2-4-20(36)28-16-8-6-14(32(41)42)12-18(16)34/h5-8,11-12,33-34H,1-4,9-10H2,(H,27,35)(H,28,36)
InChIKeyUVNJEQSBUQFISC-UHFFFAOYSA-N
MW706.76 g/mol
LogP3.98
Rot. Bonds12

About 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

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 (PubChem CID 11980349) has the molecular formula C26H22N6O10S4 and a molecular weight of 706.76 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID11980349
Molecular FormulaC26H22N6O10S4
Molecular Weight706.76 g/mol
Exact Mass706.03
IUPAC Name4-[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
SMILESO=C(CCCN1C(=O)C(=C2SC(=S)N(CCCC(=O)Nc3ccc([N+](=O)[O-])cc3O)C2=O)SC1=S)Nc1ccc([N+](=O)[O-])cc1O
InChIInChI=1S/C26H22N6O10S4/c33-17-11-13(31(39)40)5-7-15(17)27-19(35)3-1-9-29-23(37)21(45-25(29)43)22-24(38)30(26(44)46-22)10-2-4-20(36)28-16-8-6-14(32(41)42)12-18(16)34/h5-8,11-12,33-34H,1-4,9-10H2,(H,27,35)(H,28,36)
InChIKeyUVNJEQSBUQFISC-UHFFFAOYSA-N
XLogP3.98
TPSA225.56 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.76
LogP ≤ 53.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

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'}

Analyze 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 with MolForge

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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
N-(2-hydroxy-4-nitrophenyl)-6-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide
CID 6203368
3-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-hydroxy-4-nitrophenyl)propanamide
CID 6202109
6-[5-[3-[6-(2-nitroanilino)-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-nitrophenyl)hexanamide
CID 4756464
6-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(2-hydroxy-5-nitrophenyl)hexanamide
CID 4758794
N-(2-hydroxy-5-nitrophenyl)-4-[(5Z)-4-oxo-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
CID 6531587
5-amino-N-(2-hydroxy-4-nitrophenyl)pentanamide
CID 107744274
6-[5-[3-[6-(2-chloroanilino)-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)hexanamide
CID 4756424
4-[5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N'-(2,4-dinitrophenyl)butanehydrazide
CID 3637162
N'-(2,4-dinitrophenyl)-4-[(5Z)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanehydrazide
CID 6202311
2-nitro-N'-[4-[5-[3-[4-[2-(2-nitrobenzoyl)hydrazinyl]-4-oxobutyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]benzohydrazide
CID 11980350
5-[6-[5-[3-[6-(3-carboxy-4-hydroxyanilino)-6-oxohexyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]-2-hydroxybenzoic acid
CID 4756599

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(CCCN1C(=O)C(=C2SC(=S)N(CCCC(=O)Nc3ccc([N+](=O)[O-])cc3O)C2=O)SC1=S)Nc1ccc([N+](=O)[O-])cc1O.
What is the InChIKey of 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?
The InChIKey is UVNJEQSBUQFISC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N6O10S4/c33-17-11-13(31(39)40)5-7-15(17)27-19(35)3-1-9-29-23(37)21(45-25(29)43)22-24(38)30(26(44)46-22)10-2-4-20(36)28-16-8-6-14(32(41)42)12-18(16)34/h5-8,11-12,33-34H,1-4,9-10H2,(H,27,35)(H,28,36).
What are the key properties of 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?
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 has a molecular weight of 706.76 g/mol, XLogP of 3.98, 12 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11980349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).