(1E)-1-[(4-hydroxy-2-oxo-1H-quinolin-3-yl)methylidene]-3-(4-sulfamoylphenyl)thiourea

C17H14N4O4S2 — CID 135409072

IUPAC(1E)-1-[(4-hydroxy-2-oxo-1H-quinolin-3-yl)methylidene]-3-(4-sulfamoylphenyl)thiourea
SMILESNS(=O)(=O)c1ccc(NC(=S)/N=C/c2c(O)c3ccccc3[nH]c2=O)cc1
InChIInChI=1S/C17H14N4O4S2/c18-27(24,25)11-7-5-10(6-8-11)20-17(26)19-9-13-15(22)12-3-1-2-4-14(12)21-16(13)23/h1-9H,(H,20,26)(H2,18,24,25)(H2,21,22,23)/b19-9+
InChIKeyAWCWWUMOUJHBDD-DJKKODMXSA-N
MW402.46 g/mol
LogP1.70
Rot. Bonds3

About (1E)-1-[(4-hydroxy-2-oxo-1H-quinolin-3-yl)methylidene]-3-(4-sulfamoylphenyl)thiourea

(1E)-1-[(4-hydroxy-2-oxo-1H-quinolin-3-yl)methylidene]-3-(4-sulfamoylphenyl)thiourea (PubChem CID 135409072) has the molecular formula C17H14N4O4S2 and a molecular weight of 402.46 g/mol. Its IUPAC name is (1E)-1-[(4-hydroxy-2-oxo-1H-quinolin-3-yl)methylidene]-3-(4-sulfamoylphenyl)thiourea.

Molecular Properties

Compound Name(1E)-1-[(4-hydroxy-2-oxo-1H-quinolin-3-yl)methylidene]-3-(4-sulfamoylphenyl)thiourea
PubChem CID135409072
Molecular FormulaC17H14N4O4S2
Molecular Weight402.46 g/mol
Exact Mass402.05
IUPAC Name(1E)-1-[(4-hydroxy-2-oxo-1H-quinolin-3-yl)methylidene]-3-(4-sulfamoylphenyl)thiourea
SMILESNS(=O)(=O)c1ccc(NC(=S)/N=C/c2c(O)c3ccccc3[nH]c2=O)cc1
InChIInChI=1S/C17H14N4O4S2/c18-27(24,25)11-7-5-10(6-8-11)20-17(26)19-9-13-15(22)12-3-1-2-4-14(12)21-16(13)23/h1-9H,(H,20,26)(H2,18,24,25)(H2,21,22,23)/b19-9+
InChIKeyAWCWWUMOUJHBDD-DJKKODMXSA-N
XLogP1.70
TPSA137.64 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 51.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(1E)-1-[(4-hydroxy-2-oxochromen-3-yl)methylidene]-3-(4-sulfamoylphenyl)thiourea
CID 135409083
(3E)-1-cyclohexyl-3-[(4-hydroxy-2-oxo-1H-quinolin-3-yl)methylidene]thiourea
CID 135409079
(4-hydroxy-2-oxo-1H-quinolin-3-yl)carbamodithioic acid
CID 175845399
4-[(2-oxo-3,6-dihydropyrrolo[3,2-f]quinolin-1-yl)methylideneamino]benzenesulfonamide
CID 135421145
4-oxo-N-(4-sulfamoylphenyl)-3H-phthalazine-1-carboxamide
CID 2103773
4-hydroxy-3-[(Z)-2-nitroprop-1-enyl]-1H-quinolin-2-one
CID 110273112
4-[2-[(2-hydroxyphenyl)methylidene]hydrazinyl]benzenesulfonamide
CID 4850995
2-anilino-N-(4-sulfamoylphenyl)-2-sulfanylideneacetamide
CID 25049375
4-[(2Z)-2-[2-oxo-1-(3-oxo-4H-quinoxalin-2-yl)ethylidene]hydrazinyl]benzenesulfonamide
CID 135822341
4-[(1-hydroxy-3-oxoinden-2-yl)methylideneamino]benzenesulfonamide
CID 135456482
6-(4-hydroxy-2-oxo-1H-quinolin-3-yl)-N-(3-hydroxyphenyl)-2,4-dioxohex-5-enamide
CID 54704033
N-(4-acetylphenyl)-4-hydroxy-2-oxo-1H-quinoline-3-carboxamide
CID 54693736

Frequently Asked Questions

What is the IUPAC name of (1E)-1-[(4-hydroxy-2-oxo-1H-quinolin-3-yl)methylidene]-3-(4-sulfamoylphenyl)thiourea?
The IUPAC name of (1E)-1-[(4-hydroxy-2-oxo-1H-quinolin-3-yl)methylidene]-3-(4-sulfamoylphenyl)thiourea (CID 135409072) is (1E)-1-[(4-hydroxy-2-oxo-1H-quinolin-3-yl)methylidene]-3-(4-sulfamoylphenyl)thiourea.
What is the SMILES notation for (1E)-1-[(4-hydroxy-2-oxo-1H-quinolin-3-yl)methylidene]-3-(4-sulfamoylphenyl)thiourea?
The canonical SMILES for (1E)-1-[(4-hydroxy-2-oxo-1H-quinolin-3-yl)methylidene]-3-(4-sulfamoylphenyl)thiourea is NS(=O)(=O)c1ccc(NC(=S)/N=C/c2c(O)c3ccccc3[nH]c2=O)cc1.
What is the InChIKey of (1E)-1-[(4-hydroxy-2-oxo-1H-quinolin-3-yl)methylidene]-3-(4-sulfamoylphenyl)thiourea?
The InChIKey is AWCWWUMOUJHBDD-DJKKODMXSA-N. The full InChI is InChI=1S/C17H14N4O4S2/c18-27(24,25)11-7-5-10(6-8-11)20-17(26)19-9-13-15(22)12-3-1-2-4-14(12)21-16(13)23/h1-9H,(H,20,26)(H2,18,24,25)(H2,21,22,23)/b19-9+.
What are the key properties of (1E)-1-[(4-hydroxy-2-oxo-1H-quinolin-3-yl)methylidene]-3-(4-sulfamoylphenyl)thiourea?
(1E)-1-[(4-hydroxy-2-oxo-1H-quinolin-3-yl)methylidene]-3-(4-sulfamoylphenyl)thiourea has a molecular weight of 402.46 g/mol, XLogP of 1.70, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-[(4-hydroxy-2-oxo-1H-quinolin-3-yl)methylidene]-3-(4-sulfamoylphenyl)thiourea is sourced from PubChem (CID 135409072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).