(1E)-1-[(4-hydroxy-2-oxochromen-3-yl)methylidene]-3-(4-sulfamoylphenyl)thiourea

C17H13N3O5S2 — CID 135409083

IUPAC(1E)-1-[(4-hydroxy-2-oxochromen-3-yl)methylidene]-3-(4-sulfamoylphenyl)thiourea
SMILESNS(=O)(=O)c1ccc(NC(=S)/N=C/c2c(O)c3ccccc3oc2=O)cc1
InChIInChI=1S/C17H13N3O5S2/c18-27(23,24)11-7-5-10(6-8-11)20-17(26)19-9-13-15(21)12-3-1-2-4-14(12)25-16(13)22/h1-9,21H,(H,20,26)(H2,18,23,24)/b19-9+
InChIKeyLCHIJPFYWULQMD-DJKKODMXSA-N
MW403.44 g/mol
LogP1.96
Rot. Bonds3

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

(1E)-1-[(4-hydroxy-2-oxochromen-3-yl)methylidene]-3-(4-sulfamoylphenyl)thiourea (PubChem CID 135409083) has the molecular formula C17H13N3O5S2 and a molecular weight of 403.44 g/mol. Its IUPAC name is (1E)-1-[(4-hydroxy-2-oxochromen-3-yl)methylidene]-3-(4-sulfamoylphenyl)thiourea.

Molecular Properties

Compound Name(1E)-1-[(4-hydroxy-2-oxochromen-3-yl)methylidene]-3-(4-sulfamoylphenyl)thiourea
PubChem CID135409083
Molecular FormulaC17H13N3O5S2
Molecular Weight403.44 g/mol
Exact Mass403.03
IUPAC Name(1E)-1-[(4-hydroxy-2-oxochromen-3-yl)methylidene]-3-(4-sulfamoylphenyl)thiourea
SMILESNS(=O)(=O)c1ccc(NC(=S)/N=C/c2c(O)c3ccccc3oc2=O)cc1
InChIInChI=1S/C17H13N3O5S2/c18-27(23,24)11-7-5-10(6-8-11)20-17(26)19-9-13-15(21)12-3-1-2-4-14(12)25-16(13)22/h1-9,21H,(H,20,26)(H2,18,23,24)/b19-9+
InChIKeyLCHIJPFYWULQMD-DJKKODMXSA-N
XLogP1.96
TPSA134.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'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-oxo-1H-quinolin-3-yl)methylidene]-3-(4-sulfamoylphenyl)thiourea
CID 135409072
1-[(4-hydroxy-2-oxochromen-3-yl)methylidene]-3-octylthiourea
CID 135537209
tert-butyl N-[(4-hydroxy-2-oxochromen-3-yl)methylidene]carbamate
CID 135547746
4-hydroxy-3-[(E)-1,2,4-triazol-4-yliminomethyl]chromen-2-one
CID 135535959
3-[(4-fluorophenyl)iminomethyl]-4-hydroxychromen-2-one
CID 135437457
4-[(4-hydroxy-2-oxochromen-3-yl)methylideneamino]benzonitrile
CID 135533419
3-[(3,5-dimethylphenyl)iminomethyl]-4-hydroxychromen-2-one
CID 135460522
N-(4-sulfamoylphenyl)-1-benzofuran-2-carboxamide
CID 744283
methyl 2-[(4-hydroxy-2-oxochromen-3-yl)methylideneamino]benzoate
CID 135485025
N-(4-chlorophenyl)-4-hydroxy-2-oxochromene-3-carboxamide
CID 54698718
4-hydroxy-3-[(E)-(6-methyl-2-pyridinyl)iminomethyl]chromen-2-one
CID 135415446
(E)-3-(4-oxochromen-3-yl)-N-(4-sulfamoylphenyl)prop-2-enamide
CID 108794040

Frequently Asked Questions

What is the IUPAC name of (1E)-1-[(4-hydroxy-2-oxochromen-3-yl)methylidene]-3-(4-sulfamoylphenyl)thiourea?
The IUPAC name of (1E)-1-[(4-hydroxy-2-oxochromen-3-yl)methylidene]-3-(4-sulfamoylphenyl)thiourea (CID 135409083) is (1E)-1-[(4-hydroxy-2-oxochromen-3-yl)methylidene]-3-(4-sulfamoylphenyl)thiourea.
What is the SMILES notation for (1E)-1-[(4-hydroxy-2-oxochromen-3-yl)methylidene]-3-(4-sulfamoylphenyl)thiourea?
The canonical SMILES for (1E)-1-[(4-hydroxy-2-oxochromen-3-yl)methylidene]-3-(4-sulfamoylphenyl)thiourea is NS(=O)(=O)c1ccc(NC(=S)/N=C/c2c(O)c3ccccc3oc2=O)cc1.
What is the InChIKey of (1E)-1-[(4-hydroxy-2-oxochromen-3-yl)methylidene]-3-(4-sulfamoylphenyl)thiourea?
The InChIKey is LCHIJPFYWULQMD-DJKKODMXSA-N. The full InChI is InChI=1S/C17H13N3O5S2/c18-27(23,24)11-7-5-10(6-8-11)20-17(26)19-9-13-15(21)12-3-1-2-4-14(12)25-16(13)22/h1-9,21H,(H,20,26)(H2,18,23,24)/b19-9+.
What are the key properties of (1E)-1-[(4-hydroxy-2-oxochromen-3-yl)methylidene]-3-(4-sulfamoylphenyl)thiourea?
(1E)-1-[(4-hydroxy-2-oxochromen-3-yl)methylidene]-3-(4-sulfamoylphenyl)thiourea has a molecular weight of 403.44 g/mol, XLogP of 1.96, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-[(4-hydroxy-2-oxochromen-3-yl)methylidene]-3-(4-sulfamoylphenyl)thiourea is sourced from PubChem (CID 135409083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).