3-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-N-(4-sulfamoylphenyl)propanamide

C21H18N4O4S3 — CID 135732685

IUPAC3-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-N-(4-sulfamoylphenyl)propanamide
SMILESNS(=O)(=O)c1ccc(NC(=O)CCn2c(O)c(/C=C3/C=Nc4ccccc43)sc2=S)cc1
InChIInChI=1S/C21H18N4O4S3/c22-32(28,29)15-7-5-14(6-8-15)24-19(26)9-10-25-20(27)18(31-21(25)30)11-13-12-23-17-4-2-1-3-16(13)17/h1-8,11-12,27H,9-10H2,(H,24,26)(H2,22,28,29)/b13-11-
InChIKeyAVHGENDXBLGONO-QBFSEMIESA-N
MW486.60 g/mol
LogP3.92
Rot. Bonds6

About 3-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-N-(4-sulfamoylphenyl)propanamide

3-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-N-(4-sulfamoylphenyl)propanamide (PubChem CID 135732685) has the molecular formula C21H18N4O4S3 and a molecular weight of 486.60 g/mol. Its IUPAC name is 3-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-N-(4-sulfamoylphenyl)propanamide.

Molecular Properties

Compound Name3-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-N-(4-sulfamoylphenyl)propanamide
PubChem CID135732685
Molecular FormulaC21H18N4O4S3
Molecular Weight486.60 g/mol
Exact Mass486.05
IUPAC Name3-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-N-(4-sulfamoylphenyl)propanamide
SMILESNS(=O)(=O)c1ccc(NC(=O)CCn2c(O)c(/C=C3/C=Nc4ccccc43)sc2=S)cc1
InChIInChI=1S/C21H18N4O4S3/c22-32(28,29)15-7-5-14(6-8-15)24-19(26)9-10-25-20(27)18(31-21(25)30)11-13-12-23-17-4-2-1-3-16(13)17/h1-8,11-12,27H,9-10H2,(H,24,26)(H2,22,28,29)/b13-11-
InChIKeyAVHGENDXBLGONO-QBFSEMIESA-N
XLogP3.92
TPSA126.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.60
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-(4-chlorophenyl)-3-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]propanamide
CID 135732676
4-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-N-(4-nitrophenyl)butanamide
CID 135718225
3-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-N-[3-(trifluoromethyl)phenyl]propanamide
CID 135732679
6-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]hexanoic acid
CID 135460372
10-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]decanoic acid
CID 135948375
4-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-N-[2-(trifluoromethyl)phenyl]butanamide
CID 135757122
2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-oxo-1H-imidazol-3-yl]-N-(4-sulfamoylphenyl)acetamide
CID 135718306
3-hexyl-4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-1,3-thiazole-2-thione
CID 135719223
6-[4-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanoylamino]hexanoic acid
CID 135757133
3-[[2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]acetyl]amino]propanoic acid
CID 135718183
N-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]-4-methylbenzenesulfonamide
CID 2013825
N-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-3-methylbutanamide
CID 137263303

Frequently Asked Questions

What is the IUPAC name of 3-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-N-(4-sulfamoylphenyl)propanamide?
The IUPAC name of 3-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-N-(4-sulfamoylphenyl)propanamide (CID 135732685) is 3-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-N-(4-sulfamoylphenyl)propanamide.
What is the SMILES notation for 3-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-N-(4-sulfamoylphenyl)propanamide?
The canonical SMILES for 3-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-N-(4-sulfamoylphenyl)propanamide is NS(=O)(=O)c1ccc(NC(=O)CCn2c(O)c(/C=C3/C=Nc4ccccc43)sc2=S)cc1.
What is the InChIKey of 3-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-N-(4-sulfamoylphenyl)propanamide?
The InChIKey is AVHGENDXBLGONO-QBFSEMIESA-N. The full InChI is InChI=1S/C21H18N4O4S3/c22-32(28,29)15-7-5-14(6-8-15)24-19(26)9-10-25-20(27)18(31-21(25)30)11-13-12-23-17-4-2-1-3-16(13)17/h1-8,11-12,27H,9-10H2,(H,24,26)(H2,22,28,29)/b13-11-.
What are the key properties of 3-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-N-(4-sulfamoylphenyl)propanamide?
3-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-N-(4-sulfamoylphenyl)propanamide has a molecular weight of 486.60 g/mol, XLogP of 3.92, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-N-(4-sulfamoylphenyl)propanamide is sourced from PubChem (CID 135732685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).